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NCID-ZINC05542007

 MMsINC code: MMs02472348
Type: Neutral
Formula: C32H34N4O7
SMILES:   O(C(=O)N1CCCC(c2[nH]c3c(c2CC1)cccc3)(C(OC)=O)c1ccc(N(C)C)cc1
OC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C32H34N4O7/c1-34(2)21-14-15-24(28(20-21)41-3)32(30(37)42-4)17-9-18-35(31(38)43-27-13-8-7-12-26(27)36(39)40)19-16-23-22-10-5-6-11-25(22)33-29(23)32/h5-8,10-15,20,33H,9,16-19H2,1-4H3/t32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 586.645 g/mol  logS: -7.01908  SlogP: 5.44707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325525  Sterimol/B1: 2.28226  Sterimol/B2: 2.4465  Sterimol/B3: 9.16909
  Sterimol/B4: 11.4411  Sterimol/L: 17.8796 
 
 Surface and Volume Properties
  Accessible surface: 838.091  Positive charged surface: 585.177  Negative charged surface: 250.709  Volume: 554.5
  Hydrophobic surface: 741.181  Hydrophilic surface: 96.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.