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NCID-ZINC05495419

 MMsINC code: MMs02467055
Type: Neutral
Formula: C19H23NO
SMILES:   OC1c2cc(N(CCC)CCC)ccc2-c2c1cccc2
InChI:   InChI=1/C19H23NO/c1-3-11-20(12-4-2)14-9-10-16-15-7-5-6-8-17(15)19(21)18(16)13-14/h5-10,13,19,21H,3-4,11-12H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -4.69005  SlogP: 4.4706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052369  Sterimol/B1: 2.15088  Sterimol/B2: 3.01128  Sterimol/B3: 3.6161
  Sterimol/B4: 8.66398  Sterimol/L: 15.5006 
 
 Surface and Volume Properties
  Accessible surface: 554.271  Positive charged surface: 358.618  Negative charged surface: 185.23  Volume: 302.875
  Hydrophobic surface: 454.594  Hydrophilic surface: 99.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.