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CHEMDIV-ZINC04669794

 MMsINC code: MMs00940864
Type: Neutral
Formula: C27H36N4O
SMILES:   O=C(NCCCN(CCC)CCC)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C27H36N4O/c1-4-17-31(18-5-2)19-9-16-28-27(32)24-20-26(30-25-11-8-7-10-23(24)25)29-22-14-12-21(6-3)13-15-22/h7-8,10-15,20H,4-6,9,16-19H2,1-3H3,(H,28,32)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.612 g/mol  logS: -6.19789  SlogP: 5.78267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334343  Sterimol/B1: 2.43603  Sterimol/B2: 5.83734  Sterimol/B3: 6.98105
  Sterimol/B4: 7.24911  Sterimol/L: 22.638 
 
 Surface and Volume Properties
  Accessible surface: 830.065  Positive charged surface: 572.052  Negative charged surface: 251.771  Volume: 458.375
  Hydrophobic surface: 690.38  Hydrophilic surface: 139.685
 
 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: 0
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Ions/Tautomers related molecules


MMs00940865
CHEMDIV-ZINC04669794