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PUBCHEM-ZINC05676993

 MMsINC code: MMs03344474
Type: Neutral
Formula: C20H26N2O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)N1c2c(CC1C)cccc2
InChI:   InChI=1/C20H26N2O/c1-13-6-17-4-2-3-5-18(17)22(13)19(23)21-20-10-14-7-15(11-20)9-16(8-14)12-20/h2-5,13-16H,6-12H2,1H3,(H,21,23)/t13-,14-,15+,16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -4.65976  SlogP: 4.11597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089247  Sterimol/B1: 2.50209  Sterimol/B2: 3.03469  Sterimol/B3: 4.60648
  Sterimol/B4: 7.69884  Sterimol/L: 14.876 
 
 Surface and Volume Properties
  Accessible surface: 539.804  Positive charged surface: 394.145  Negative charged surface: 145.659  Volume: 314.125
  Hydrophobic surface: 509.387  Hydrophilic surface: 30.417
 
 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.