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IBS-ZINC02432979

 MMsINC code: MMs01862493
Type: Neutral
Formula: C24H26N4O2
SMILES:   O(C)c1cc2c3ncnc(N4CCC(CC4)Cc4ccccc4)c3[nH]c2cc1OC
InChI:   InChI=1/C24H26N4O2/c1-29-20-13-18-19(14-21(20)30-2)27-23-22(18)25-15-26-24(23)28-10-8-17(9-11-28)12-16-6-4-3-5-7-16/h3-7,13-15,17,27H,8-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.50408  SlogP: 4.58737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459087  Sterimol/B1: 2.95309  Sterimol/B2: 4.71786  Sterimol/B3: 5.86915
  Sterimol/B4: 6.87134  Sterimol/L: 19.2665 
 
 Surface and Volume Properties
  Accessible surface: 698.112  Positive charged surface: 520.594  Negative charged surface: 170.978  Volume: 392.625
  Hydrophobic surface: 591.229  Hydrophilic surface: 106.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.