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COMGENEX-ZINC00250974

 MMsINC code: MMs01120860
Type: Ionized
Formula: C20H24N3O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]C)CC)c1ccc(cc1)CC
InChI:   InChI=1/C20H23N3O/c1-4-14-10-12-15(13-11-14)23-19(17(5-2)21-3)22-18-9-7-6-8-16(18)20(23)24/h6-13,17,21H,4-5H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -5.16999  SlogP: 2.91117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118086  Sterimol/B1: 3.9717  Sterimol/B2: 4.46476  Sterimol/B3: 5.27462
  Sterimol/B4: 6.50297  Sterimol/L: 16.518 
 
 Surface and Volume Properties
  Accessible surface: 593.727  Positive charged surface: 407.713  Negative charged surface: 186.014  Volume: 337.625
  Hydrophobic surface: 476.632  Hydrophilic surface: 117.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01120859
COMGENEX-ZINC00250974