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COMGENEX-ZINC00250939

 MMsINC code: MMs01120850
Type: Ionized
Formula: C20H24N3O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CC)C)c1ccc(cc1)CC
InChI:   InChI=1/C20H23N3O/c1-4-15-10-12-16(13-11-15)23-19(14(3)21-5-2)22-18-9-7-6-8-17(18)20(23)24/h6-14,21H,4-5H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -5.29543  SlogP: 2.91117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991407  Sterimol/B1: 3.77063  Sterimol/B2: 4.03609  Sterimol/B3: 6.13518
  Sterimol/B4: 6.20333  Sterimol/L: 16.338 
 
 Surface and Volume Properties
  Accessible surface: 602.791  Positive charged surface: 400.145  Negative charged surface: 202.646  Volume: 339.125
  Hydrophobic surface: 488.157  Hydrophilic surface: 114.634
 
 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:


MMs01120849
COMGENEX-ZINC00250939