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NCID-ZINC04404529

 MMsINC code: MMs02385254
Type: Neutral
Formula: C22H31NO2
SMILES:   O(C(=O)C(C1CCCC=C1)c1ccccc1)CCN1CCCC1CC
InChI:   InChI=1/C22H31NO2/c1-2-20-14-9-15-23(20)16-17-25-22(24)21(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3,5-7,10-12,19-21H,2,4,8-9,13-17H2,1H3/t19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -4.31884  SlogP: 4.5441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117706  Sterimol/B1: 3.63961  Sterimol/B2: 5.0171  Sterimol/B3: 5.26898
  Sterimol/B4: 6.75139  Sterimol/L: 16.6736 
 
 Surface and Volume Properties
  Accessible surface: 630.977  Positive charged surface: 464.466  Negative charged surface: 166.511  Volume: 365
  Hydrophobic surface: 565.877  Hydrophilic surface: 65.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02385255
NCID-ZINC04404529