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CHEMDIV-ZINC04669206

 MMsINC code: MMs00940771
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C1N(CCCN(CC)c2cc(ccc2)C)C(c2c1cccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C27H35N3O2/c1-3-29(22-14-9-11-20(2)19-22)17-10-18-30-25(23-15-7-8-16-24(23)27(30)32)26(31)28-21-12-5-4-6-13-21/h7-9,11,14-16,19,21,25H,3-6,10,12-13,17-18H2,1-2H3,(H,28,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.91578  SlogP: 4.95292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106681  Sterimol/B1: 2.39586  Sterimol/B2: 6.01786  Sterimol/B3: 6.85694
  Sterimol/B4: 6.86012  Sterimol/L: 18.294 
 
 Surface and Volume Properties
  Accessible surface: 778.528  Positive charged surface: 523.338  Negative charged surface: 255.189  Volume: 451.5
  Hydrophobic surface: 685.061  Hydrophilic surface: 93.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.