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CHEMDIV-ZINC02276156

 MMsINC code: MMs00872898
Type: Neutral
Formula: C27H35N3O2
SMILES:   O(CCCC)c1cc2nc3c4c(n(c3nc2cc1OCCCC)CCC(C)C)cccc4
InChI:   InChI=1/C27H35N3O2/c1-5-7-15-31-24-17-21-22(18-25(24)32-16-8-6-2)29-27-26(28-21)20-11-9-10-12-23(20)30(27)14-13-19(3)4/h9-12,17-19H,5-8,13-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -8.14167  SlogP: 7.408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324546  Sterimol/B1: 3.40072  Sterimol/B2: 3.41356  Sterimol/B3: 4.0993
  Sterimol/B4: 12.6349  Sterimol/L: 18.5063 
 
 Surface and Volume Properties
  Accessible surface: 828.038  Positive charged surface: 592.043  Negative charged surface: 230.518  Volume: 453.875
  Hydrophobic surface: 691.928  Hydrophilic surface: 136.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.