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COMGENEX-ZINC04345525

 MMsINC code: MMs01131234
Type: Ionized
Formula: C20H24N3O2+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CCOC)C)c1ccc(cc1)C
InChI:   InChI=1/C20H23N3O2/c1-14-8-10-16(11-9-14)23-19(15(2)21-12-13-25-3)22-18-7-5-4-6-17(18)20(23)24/h4-11,15,21H,12-13H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -4.59564  SlogP: 2.28372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104235  Sterimol/B1: 2.33068  Sterimol/B2: 2.99237  Sterimol/B3: 4.59808
  Sterimol/B4: 11.0105  Sterimol/L: 15.5173 
 
 Surface and Volume Properties
  Accessible surface: 620.177  Positive charged surface: 438.776  Negative charged surface: 181.402  Volume: 346.375
  Hydrophobic surface: 551.131  Hydrophilic surface: 69.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01131233
COMGENEX-ZINC04345525