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PUBCHEM-ZINC06075162

 MMsINC code: MMs03527899
Type: Neutral
Formula: C27H32N4O3
SMILES:   O1CCCC1CN(C(C(=O)NC(C)(C)C)c1ccncc1)C(=O)c1[nH]c(cc1)-c1cccc
c1
InChI:   InChI=1/C27H32N4O3/c1-27(2,3)30-25(32)24(20-13-15-28-16-14-20)31(18-21-10-7-17-34-21)26(33)23-12-11-22(29-23)19-8-5-4-6-9-19/h4-6,8-9,11-16,21,24,29H,7,10,17-18H2,1-3H3,(H,30,32)/t21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.578 g/mol  logS: -4.77532  SlogP: 4.4494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190619  Sterimol/B1: 2.04684  Sterimol/B2: 3.88354  Sterimol/B3: 6.20592
  Sterimol/B4: 8.97888  Sterimol/L: 17.8749 
 
 Surface and Volume Properties
  Accessible surface: 709.465  Positive charged surface: 457.945  Negative charged surface: 251.52  Volume: 454.75
  Hydrophobic surface: 583.344  Hydrophilic surface: 126.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.