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PUBCHEM-ZINC02023438

 MMsINC code: MMs02857272
Type: Neutral
Formula: C22H31NO
SMILES:   O(CC(N(CCC)CCC)C)c1ccccc1Cc1ccccc1
InChI:   InChI=1/C22H31NO/c1-4-15-23(16-5-2)19(3)18-24-22-14-10-9-13-21(22)17-20-11-7-6-8-12-20/h6-14,19H,4-5,15-18H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.496 g/mol  logS: -4.52125  SlogP: 5.16667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24785  Sterimol/B1: 3.87957  Sterimol/B2: 3.97579  Sterimol/B3: 5.62357
  Sterimol/B4: 7.37171  Sterimol/L: 14.2536 
 
 Surface and Volume Properties
  Accessible surface: 607.375  Positive charged surface: 394.671  Negative charged surface: 212.704  Volume: 365.5
  Hydrophobic surface: 541.804  Hydrophilic surface: 65.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02857273
PUBCHEM-ZINC02023438