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NCID-ZINC01564603

 MMsINC code: MMs02226246
Type: Neutral
Formula: C14H19NO
SMILES:   O(CC)C1C2N(CC(C1)c1c2cccc1)C
InChI:   InChI=1/C14H19NO/c1-3-16-13-8-10-9-15(2)14(13)12-7-5-4-6-11(10)12/h4-7,10,13-14H,3,8-9H2,1-2H3/t10-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -2.13522  SlogP: 2.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210817  Sterimol/B1: 2.90246  Sterimol/B2: 3.48109  Sterimol/B3: 4.1128
  Sterimol/B4: 4.99608  Sterimol/L: 13.2971 
 
 Surface and Volume Properties
  Accessible surface: 436.572  Positive charged surface: 335.128  Negative charged surface: 101.444  Volume: 230.375
  Hydrophobic surface: 409.449  Hydrophilic surface: 27.123
 
 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


MMs02226247
NCID-ZINC01564603