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CHEMBRIDGE-ZINC04842762

 MMsINC code: MMs00800122
Type: Neutral
Formula: C19H29NO2
SMILES:   O(CCCCN1CC(CC(C1)C)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C19H29NO2/c1-15-11-16(2)14-20(13-15)9-4-5-10-22-19-8-6-7-18(12-19)17(3)21/h6-8,12,15-16H,4-5,9-11,13-14H2,1-3H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.446 g/mol  logS: -3.20665  SlogP: 4.0261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222755  Sterimol/B1: 2.12896  Sterimol/B2: 2.40477  Sterimol/B3: 3.95585
  Sterimol/B4: 6.20322  Sterimol/L: 20.5668 
 
 Surface and Volume Properties
  Accessible surface: 614.503  Positive charged surface: 443.086  Negative charged surface: 171.416  Volume: 328.625
  Hydrophobic surface: 526.692  Hydrophilic surface: 87.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00800123
CHEMBRIDGE-ZINC04842762