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PUBCHEM-ZINC02010263

 MMsINC code: MMs02848651
Type: Neutral
Formula: C27H39N3O
SMILES:   O=C(Nc1c(cccc1C(C)C)C(C)C)NCC1(CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.629 g/mol  logS: -6.89873  SlogP: 6.6329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188363  Sterimol/B1: 2.23159  Sterimol/B2: 5.87081  Sterimol/B3: 6.91304
  Sterimol/B4: 8.21307  Sterimol/L: 16.8307 
 
 Surface and Volume Properties
  Accessible surface: 740.229  Positive charged surface: 542.278  Negative charged surface: 197.951  Volume: 453.125
  Hydrophobic surface: 641.218  Hydrophilic surface: 99.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.