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NCID-ZINC05941014

 MMsINC code: MMs02512336
Type: Neutral
Formula: C30H34N2O3
SMILES:   O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CCCCCCCCC4)cccc5)C2=O)c
c1
InChI:   InChI=1/C30H34N2O3/c1-35-20-17-15-19(16-18-20)32-29(33)26-22-12-8-6-4-2-3-5-7-11-21(22)25-23-13-9-10-14-24(23)31-28(25)27(26)30(32)34/h9-10,13-18,21-22,26-27,31H,2-8,11-12H2,1H3/t21-,22-,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.613 g/mol  logS: -8.89132  SlogP: 6.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954351  Sterimol/B1: 3.62765  Sterimol/B2: 4.67502  Sterimol/B3: 5.36766
  Sterimol/B4: 7.5782  Sterimol/L: 18.5013 
 
 Surface and Volume Properties
  Accessible surface: 708.981  Positive charged surface: 468.909  Negative charged surface: 235.778  Volume: 462
  Hydrophobic surface: 631.229  Hydrophilic surface: 77.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.