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ENAMINE-ZINC05860946

 MMsINC code: MMs01643013
Type: Neutral
Formula: C22H25N3O
SMILES:   O(C)c1cc2nc(N3CCN(CC3)Cc3ccccc3)cc(c2cc1)C
InChI:   InChI=1/C22H25N3O/c1-17-14-22(23-21-15-19(26-2)8-9-20(17)21)25-12-10-24(11-13-25)16-18-6-4-3-5-7-18/h3-9,14-15H,10-13,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -4.55102  SlogP: 4.14042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064593  Sterimol/B1: 2.12168  Sterimol/B2: 4.16967  Sterimol/B3: 4.3143
  Sterimol/B4: 7.93311  Sterimol/L: 18.5131 
 
 Surface and Volume Properties
  Accessible surface: 636.053  Positive charged surface: 453.63  Negative charged surface: 177.113  Volume: 355.875
  Hydrophobic surface: 591.861  Hydrophilic surface: 44.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01643014
ENAMINE-ZINC05860946