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CHEMBRIDGE-ZINC00758710

 MMsINC code: MMs00644244
Type: Tautomer
Formula: C25H26N4
SMILES:   n1c2c(cc3c(c2)cccc3)c(Nc2ccc(N3CCN(CC3)CC)cc2)cc1
InChI:   InChI=1/C25H26N4/c1-2-28-13-15-29(16-14-28)22-9-7-21(8-10-22)27-24-11-12-26-25-18-20-6-4-3-5-19(20)17-23(24)25/h3-12,17-18H,2,13-16H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -5.77297  SlogP: 5.2735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144622  Sterimol/B1: 2.54498  Sterimol/B2: 3.98765  Sterimol/B3: 4.16338
  Sterimol/B4: 5.3906  Sterimol/L: 22.439 
 
 Surface and Volume Properties
  Accessible surface: 679.844  Positive charged surface: 457.775  Negative charged surface: 203.902  Volume: 389.5
  Hydrophobic surface: 609.056  Hydrophilic surface: 70.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00644243
CHEMBRIDGE-ZINC00758710