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ENAMINE-ZINC05603430

 MMsINC code: MMs01626806
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.986 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: 0.103781  Sterimol/B1: 3.81789  Sterimol/B2: 4.14452  Sterimol/B3: 5.79839
  Sterimol/B4: 7.05134  Sterimol/L: 19.5015 
 
 Surface and Volume Properties
  Accessible surface: 767.037  Positive charged surface: 512.357  Negative charged surface: 254.68  Volume: 435.625
  Hydrophobic surface: 719.007  Hydrophilic surface: 48.03
 
 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


MMs01626807
ENAMINE-ZINC05603430