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ASINEX-ZINC05005705

 MMsINC code: MMs00433786
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C1N(C(=Nc2c1cc1c(c2)cccc1)C)c1ccc(N2CCN(CC2)CC)cc1
InChI:   InChI=1/C25H26N4O/c1-3-27-12-14-28(15-13-27)21-8-10-22(11-9-21)29-18(2)26-24-17-20-7-5-4-6-19(20)16-23(24)25(29)30/h4-11,16-17H,3,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -6.09591  SlogP: 4.692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287006  Sterimol/B1: 3.53657  Sterimol/B2: 3.73233  Sterimol/B3: 4.18449
  Sterimol/B4: 5.16295  Sterimol/L: 22.7882 
 
 Surface and Volume Properties
  Accessible surface: 697.156  Positive charged surface: 462.489  Negative charged surface: 222.713  Volume: 398.25
  Hydrophobic surface: 613.1  Hydrophilic surface: 84.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs00433787
ASINEX-ZINC05005705