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NCID-ZINC01601828

 MMsINC code: MMs02254694
Type: Neutral
Formula: C18H21NO
SMILES:   OC1CCCCC1(Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C18H21NO/c20-17-13-7-8-14-18(17,15-9-3-1-4-10-15)19-16-11-5-2-6-12-16/h1-6,9-12,17,19-20H,7-8,13-14H2/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -3.70262  SlogP: 4.2404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30573  Sterimol/B1: 2.25411  Sterimol/B2: 3.3076  Sterimol/B3: 4.40841
  Sterimol/B4: 9.05116  Sterimol/L: 11.4573 
 
 Surface and Volume Properties
  Accessible surface: 482.006  Positive charged surface: 325.366  Negative charged surface: 156.64  Volume: 277
  Hydrophobic surface: 450.033  Hydrophilic surface: 31.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.