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COMGENEX-ZINC00252085

 MMsINC code: MMs01120984
Type: Neutral
Formula: C22H27N3O
SMILES:   O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)C1NCCC1
InChI:   InChI=1/C22H27N3O/c26-22(20-12-7-13-23-20)25-16-14-24(15-17-25)21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20-21,23H,7,12-17H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -3.55897  SlogP: 2.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106965  Sterimol/B1: 2.4667  Sterimol/B2: 3.45415  Sterimol/B3: 4.57952
  Sterimol/B4: 8.8619  Sterimol/L: 16.3082 
 
 Surface and Volume Properties
  Accessible surface: 620.789  Positive charged surface: 430.53  Negative charged surface: 190.259  Volume: 361
  Hydrophobic surface: 560.31  Hydrophilic surface: 60.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01120985
COMGENEX-ZINC00252085