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CHEMBRIDGE-ZINC04749438

 MMsINC code: MMs00783242
Type: Neutral
Formula: C18H23N3O
SMILES:   O(C)c1ccccc1NC1CCN(CC1)Cc1ncccc1
InChI:   InChI=1/C18H23N3O/c1-22-18-8-3-2-7-17(18)20-15-9-12-21(13-10-15)14-16-6-4-5-11-19-16/h2-8,11,15,20H,9-10,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -2.34467  SlogP: 3.4331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108279  Sterimol/B1: 2.44317  Sterimol/B2: 2.76932  Sterimol/B3: 5.75919
  Sterimol/B4: 6.04818  Sterimol/L: 16.1147 
 
 Surface and Volume Properties
  Accessible surface: 576.422  Positive charged surface: 438.735  Negative charged surface: 137.687  Volume: 308.25
  Hydrophobic surface: 539.48  Hydrophilic surface: 36.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00783243
CHEMBRIDGE-ZINC04749438