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ENAMINE-ZINC05603431

 MMsINC code: MMs01626808
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C27H32N2O2/c30-26(21-29-18-16-28(17-19-29)20-23-10-4-1-5-11-23)22-31-27(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26-27,30H,16-22H2/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -4.77896  SlogP: 4.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488589  Sterimol/B1: 2.89275  Sterimol/B2: 4.85899  Sterimol/B3: 5.3167
  Sterimol/B4: 6.29202  Sterimol/L: 20.5116 
 
 Surface and Volume Properties
  Accessible surface: 768.585  Positive charged surface: 514.658  Negative charged surface: 253.926  Volume: 435
  Hydrophobic surface: 726.036  Hydrophilic surface: 42.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01626809
ENAMINE-ZINC05603431