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COMGENEX-ZINC00252461

 MMsINC code: MMs01121060
Type: Tautomer
Formula: C19H21N3
SMILES:   [nH]1c2c(CCNC2c2ccc(N(C)C)cc2)c2c1cccc2
InChI:   InChI=1/C19H21N3/c1-22(2)14-9-7-13(8-10-14)18-19-16(11-12-20-18)15-5-3-4-6-17(15)21-19/h3-10,18,20-21H,11-12H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -3.44738  SlogP: 3.56447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107521  Sterimol/B1: 3.34963  Sterimol/B2: 4.49044  Sterimol/B3: 4.57595
  Sterimol/B4: 6.63203  Sterimol/L: 15.4569 
 
 Surface and Volume Properties
  Accessible surface: 549.2  Positive charged surface: 404.622  Negative charged surface: 139.128  Volume: 303.25
  Hydrophobic surface: 512.57  Hydrophilic surface: 36.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01121059
COMGENEX-ZINC00252461