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ASINEX-ZINC01832017

 MMsINC code: MMs00258902
Type: Neutral
Formula: C24H27N5O2
SMILES:   O=C(N\C(=C/c1ccc(N(C)C)cc1)\C(=O)NCCCn1ccnc1)c1ccccc1
InChI:   InChI=1/C24H27N5O2/c1-28(2)21-11-9-19(10-12-21)17-22(27-23(30)20-7-4-3-5-8-20)24(31)26-13-6-15-29-16-14-25-18-29/h3-5,7-12,14,16-18H,6,13,15H2,1-2H3,(H,26,31)(H,27,30)/b22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -4.4646  SlogP: 3.1929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329664  Sterimol/B1: 3.29527  Sterimol/B2: 4.05591  Sterimol/B3: 6.11924
  Sterimol/B4: 6.40014  Sterimol/L: 20.5638 
 
 Surface and Volume Properties
  Accessible surface: 736.24  Positive charged surface: 520.551  Negative charged surface: 215.689  Volume: 415.625
  Hydrophobic surface: 638.635  Hydrophilic surface: 97.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.