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CHEMDIV-ZINC03039301

 MMsINC code: MMs00906651
Type: Neutral
Formula: C27H28N4O
SMILES:   O=C(NCCCN(CC)c1cc(ccc1)C)c1cc(nc2c1cccc2)-c1ncccc1
InChI:   InChI=1/C27H28N4O/c1-3-31(21-11-8-10-20(2)18-21)17-9-16-29-27(32)23-19-26(25-14-6-7-15-28-25)30-24-13-5-4-12-22(23)24/h4-8,10-15,18-19H,3,9,16-17H2,1-2H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -5.95004  SlogP: 5.25162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799839  Sterimol/B1: 2.47594  Sterimol/B2: 5.10761  Sterimol/B3: 7.85096
  Sterimol/B4: 8.90711  Sterimol/L: 19.0395 
 
 Surface and Volume Properties
  Accessible surface: 774.859  Positive charged surface: 493.012  Negative charged surface: 275.53  Volume: 435.25
  Hydrophobic surface: 670.07  Hydrophilic surface: 104.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.