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NCID-ZINC01683455

 MMsINC code: MMs02317099
Type: Neutral
Formula: C22H31NO2
SMILES:   O(C(=O)C(C1CCCC=C1)c1ccccc1)CC(CN1CCCC1)C
InChI:   InChI=1/C22H31NO2/c1-18(16-23-14-8-9-15-23)17-25-22(24)21(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2,4-6,10-12,18,20-21H,3,7-9,13-17H2,1H3/t18-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -4.1934  SlogP: 4.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886452  Sterimol/B1: 2.91502  Sterimol/B2: 3.28337  Sterimol/B3: 4.8172
  Sterimol/B4: 8.60207  Sterimol/L: 15.9457 
 
 Surface and Volume Properties
  Accessible surface: 639.63  Positive charged surface: 472.357  Negative charged surface: 167.273  Volume: 365.75
  Hydrophobic surface: 574.023  Hydrophilic surface: 65.607
 
 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


MMs02317100
NCID-ZINC01683455