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ENAMINE-ZINC06586216

 MMsINC code: MMs01678320
Type: Neutral
Formula: C22H28N2O
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)CNC1CCCCC1C
InChI:   InChI=1/C22H28N2O/c1-17-10-8-9-15-20(17)23-16-21(25)24-22(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-7,11-14,17,20,22-23H,8-10,15-16H2,1H3,(H,24,25)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -4.73876  SlogP: 4.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101673  Sterimol/B1: 2.23909  Sterimol/B2: 5.56366  Sterimol/B3: 5.7115
  Sterimol/B4: 5.73375  Sterimol/L: 16.7888 
 
 Surface and Volume Properties
  Accessible surface: 638.675  Positive charged surface: 412.661  Negative charged surface: 226.014  Volume: 357.625
  Hydrophobic surface: 577.89  Hydrophilic surface: 60.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01678321
ENAMINE-ZINC06586216