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COMGENEX-ZINC00250973

 MMsINC code: MMs01120857
Type: Neutral
Formula: C20H23N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NC)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/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -5.19438  SlogP: 3.93737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135149  Sterimol/B1: 4.00417  Sterimol/B2: 4.17838  Sterimol/B3: 4.33382
  Sterimol/B4: 6.01084  Sterimol/L: 16.4095 
 
 Surface and Volume Properties
  Accessible surface: 577.115  Positive charged surface: 381.587  Negative charged surface: 195.528  Volume: 333.125
  Hydrophobic surface: 488.427  Hydrophilic surface: 88.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01120858
COMGENEX-ZINC00250973