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CHEMDIV-ZINC04777084

 MMsINC code: MMs00953155
Type: Neutral
Formula: C22H25N3O
SMILES:   O=C(CN1CCN(CC1)Cc1ccccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H25N3O/c1-17-22(19-9-5-6-10-20(19)23-17)21(26)16-25-13-11-24(12-14-25)15-18-7-3-2-4-8-18/h2-10,23H,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -4.0056  SlogP: 3.74322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503038  Sterimol/B1: 2.4791  Sterimol/B2: 2.94513  Sterimol/B3: 4.33016
  Sterimol/B4: 7.4181  Sterimol/L: 18.6961 
 
 Surface and Volume Properties
  Accessible surface: 629.837  Positive charged surface: 412.462  Negative charged surface: 212.155  Volume: 356.125
  Hydrophobic surface: 570.025  Hydrophilic surface: 59.812
 
 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


MMs00953156
CHEMDIV-ZINC04777084