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NCID-ZINC01664841

 MMsINC code: MMs02301021
Type: Neutral
Formula: C18H23NO
SMILES:   OC(C(NCCCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-2-3-14-19-17(15-10-6-4-7-11-15)18(20)16-12-8-5-9-13-16/h4-13,17-20H,2-3,14H2,1H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.73494  SlogP: 4.042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194723  Sterimol/B1: 2.35964  Sterimol/B2: 3.61975  Sterimol/B3: 3.70257
  Sterimol/B4: 10.0808  Sterimol/L: 13.9813 
 
 Surface and Volume Properties
  Accessible surface: 542.929  Positive charged surface: 350.25  Negative charged surface: 192.68  Volume: 294.75
  Hydrophobic surface: 490.799  Hydrophilic surface: 52.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02301022
NCID-ZINC01664841