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PUBCHEM-ZINC05677586

 MMsINC code: MMs03344698
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4424 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: 0.0881838  Sterimol/B1: 2.51357  Sterimol/B2: 3.10182  Sterimol/B3: 4.42948
  Sterimol/B4: 7.64162  Sterimol/L: 14.9298 
 
 Surface and Volume Properties
  Accessible surface: 540.35  Positive charged surface: 389.182  Negative charged surface: 151.168  Volume: 312.5
  Hydrophobic surface: 508.168  Hydrophilic surface: 32.182
 
 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.