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ENAMINE-ZINC06657722

 MMsINC code: MMs01694898
Type: Neutral
Formula: C22H23N3O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)C1CCC=CC1
InChI:   InChI=1/C22H23N3O/c26-22(17-11-5-2-6-12-17)25-20(15-16-9-3-1-4-10-16)21-23-18-13-7-8-14-19(18)24-21/h1-5,7-10,13-14,17,20H,6,11-12,15H2,(H,23,24)(H,25,26)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -4.3021  SlogP: 4.41467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674602  Sterimol/B1: 2.93722  Sterimol/B2: 3.46908  Sterimol/B3: 3.89849
  Sterimol/B4: 8.62439  Sterimol/L: 16.2101 
 
 Surface and Volume Properties
  Accessible surface: 600.971  Positive charged surface: 376.834  Negative charged surface: 224.136  Volume: 348.125
  Hydrophobic surface: 518.483  Hydrophilic surface: 82.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.