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PUBCHEM-ZINC05139137

 MMsINC code: MMs03211134
Type: Neutral
Formula: C27H35N3O2
SMILES:   Oc1cc2c(n(CCCC)c(C)c2C(=O)NC2CCN(CC2)CCc2ccccc2)cc1
InChI:   InChI=1/C27H35N3O2/c1-3-4-15-30-20(2)26(24-19-23(31)10-11-25(24)30)27(32)28-22-13-17-29(18-14-22)16-12-21-8-6-5-7-9-21/h5-11,19,22,31H,3-4,12-18H2,1-2H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -4.9902  SlogP: 5.15869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424057  Sterimol/B1: 2.25097  Sterimol/B2: 2.30166  Sterimol/B3: 6.04578
  Sterimol/B4: 9.42378  Sterimol/L: 23.2425 
 
 Surface and Volume Properties
  Accessible surface: 788.513  Positive charged surface: 529.811  Negative charged surface: 253.293  Volume: 454.75
  Hydrophobic surface: 673.273  Hydrophilic surface: 115.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03211135
PUBCHEM-ZINC05139137