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COMGENEX-ZINC00250321

 MMsINC code: MMs01120677
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C1N(CC)C(=Nc2c1cccc2)C(NCc1ccccc1)C
InChI:   InChI=1/C19H21N3O/c1-3-22-18(14(2)20-13-15-9-5-4-6-10-15)21-17-12-8-7-11-16(17)19(22)23/h4-12,14,20H,3,13H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.27472  SlogP: 3.637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141591  Sterimol/B1: 2.55989  Sterimol/B2: 2.75959  Sterimol/B3: 5.87116
  Sterimol/B4: 9.05763  Sterimol/L: 15.1266 
 
 Surface and Volume Properties
  Accessible surface: 574.594  Positive charged surface: 347.839  Negative charged surface: 226.755  Volume: 313
  Hydrophobic surface: 484.971  Hydrophilic surface: 89.623
 
 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


MMs01120678
COMGENEX-ZINC00250321