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CHEMBRIDGE-ZINC02900906

 MMsINC code: MMs00738978
Type: Tautomer
Formula: C20H22N4
SMILES:   n1c2cc(ccc2cc(C)c1N1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C20H22N4/c1-15-6-7-17-14-16(2)20(22-18(17)13-15)24-11-9-23(10-12-24)19-5-3-4-8-21-19/h3-8,13-14H,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.424 g/mol  logS: -3.77019  SlogP: 3.57324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564424  Sterimol/B1: 2.20278  Sterimol/B2: 3.41927  Sterimol/B3: 3.84026
  Sterimol/B4: 8.27814  Sterimol/L: 17.9528 
 
 Surface and Volume Properties
  Accessible surface: 591.006  Positive charged surface: 413.486  Negative charged surface: 172.463  Volume: 325.5
  Hydrophobic surface: 551.496  Hydrophilic surface: 39.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00738977
CHEMBRIDGE-ZINC02900906