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CHEMDIV-ZINC06738248

 MMsINC code: MMs01006533
Type: Neutral
Formula: C22H25N3O3
SMILES:   O1N=C(CC1C(=O)N1CCN(CC1)Cc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H25N3O3/c1-27-19-9-7-18(8-10-19)20-15-21(28-23-20)22(26)25-13-11-24(12-14-25)16-17-5-3-2-4-6-17/h2-10,21H,11-16H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -3.87969  SlogP: 2.799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099145  Sterimol/B1: 2.1685  Sterimol/B2: 3.66356  Sterimol/B3: 4.64895
  Sterimol/B4: 9.30158  Sterimol/L: 17.4037 
 
 Surface and Volume Properties
  Accessible surface: 659.262  Positive charged surface: 446.251  Negative charged surface: 213.011  Volume: 370.875
  Hydrophobic surface: 565.05  Hydrophilic surface: 94.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01006534
CHEMDIV-ZINC06738248