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ENAMINE-ZINC02661981

 MMsINC code: MMs01282809
Type: Neutral
Formula: C23H31NO2
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)CN1CC(CCC1)C
InChI:   InChI=1/C23H31NO2/c1-18-9-8-14-24(15-18)16-21(25)17-26-23(20-11-4-3-5-12-20)22-13-7-6-10-19(22)2/h3-7,10-13,18,21,23,25H,8-9,14-17H2,1-2H3/t18-,21+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.39417  SlogP: 4.28932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126661  Sterimol/B1: 2.21069  Sterimol/B2: 5.02052  Sterimol/B3: 6.37636
  Sterimol/B4: 6.47729  Sterimol/L: 16.6037 
 
 Surface and Volume Properties
  Accessible surface: 670.874  Positive charged surface: 457.41  Negative charged surface: 213.464  Volume: 378.625
  Hydrophobic surface: 608.654  Hydrophilic surface: 62.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01282810
ENAMINE-ZINC02661981