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ENAMINE-ZINC06052959

 MMsINC code: MMs01652050
Type: Neutral
Formula: C23H32N2O2
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)CNCC1N(CCC1)CC
InChI:   InChI=1/C23H32N2O2/c1-2-25-15-9-14-21(25)16-24-17-22(26)18-27-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,21-24,26H,2,9,14-18H2,1H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.521 g/mol  logS: -3.61086  SlogP: 3.3229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107054  Sterimol/B1: 2.14531  Sterimol/B2: 4.88567  Sterimol/B3: 6.48452
  Sterimol/B4: 6.86076  Sterimol/L: 18.4641 
 
 Surface and Volume Properties
  Accessible surface: 714.232  Positive charged surface: 500.139  Negative charged surface: 214.093  Volume: 393.375
  Hydrophobic surface: 644.393  Hydrophilic surface: 69.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01652051
ENAMINE-ZINC06052959