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CHEMDIV-ZINC03044515

 MMsINC code: MMs00907305
Type: Neutral
Formula: C27H28N4O
SMILES:   O=C(NCCCN(CC)c1cc(ccc1)C)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C27H28N4O/c1-3-31(22-9-6-8-20(2)18-22)17-7-14-29-27(32)24-19-26(21-12-15-28-16-13-21)30-25-11-5-4-10-23(24)25/h4-6,8-13,15-16,18-19H,3,7,14,17H2,1-2H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -5.98124  SlogP: 5.25162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808035  Sterimol/B1: 2.478  Sterimol/B2: 4.87187  Sterimol/B3: 7.84415
  Sterimol/B4: 8.43224  Sterimol/L: 19.1362 
 
 Surface and Volume Properties
  Accessible surface: 758.085  Positive charged surface: 491.64  Negative charged surface: 256.152  Volume: 435.375
  Hydrophobic surface: 654.939  Hydrophilic surface: 103.146
 
 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.