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COMGENEX-ZINC06688745

 MMsINC code: MMs01183755
Type: Neutral
Formula: C22H23N3O2
SMILES:   O1CCCC1C(=O)N(Cc1ccccc1-c1ccccc1)Cc1[nH]cnc1
InChI:   InChI=1/C22H23N3O2/c26-22(21-11-6-12-27-21)25(15-19-13-23-16-24-19)14-18-9-4-5-10-20(18)17-7-2-1-3-8-17/h1-5,7-10,13,16,21H,6,11-12,14-15H2,(H,23,24)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.07146  SlogP: 4.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.503731  Sterimol/B1: 2.52902  Sterimol/B2: 5.45356  Sterimol/B3: 6.85795
  Sterimol/B4: 8.18055  Sterimol/L: 12.5282 
 
 Surface and Volume Properties
  Accessible surface: 613.805  Positive charged surface: 406.03  Negative charged surface: 204.971  Volume: 357.75
  Hydrophobic surface: 529.941  Hydrophilic surface: 83.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01183756
COMGENEX-ZINC06688745