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CHEMBRIDGE-ZINC04997201

 MMsINC code: MMs00824315
Type: Neutral
Formula: C28H29N3O
SMILES:   O=C1\C(=C/c2ccc(\N=C\c3cnc(nc3)-c3ccccc3)cc2)\C(CCC1C(C)C)C
InChI:   InChI=1/C28H29N3O/c1-19(2)25-14-9-20(3)26(27(25)32)15-21-10-12-24(13-11-21)29-16-22-17-30-28(31-18-22)23-7-5-4-6-8-23/h4-8,10-13,15-20,25H,9,14H2,1-3H3/b26-15-,29-16+/t20-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -8.09556  SlogP: 6.5488  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0433787  Sterimol/B1: 2.6209  Sterimol/B2: 3.36436  Sterimol/B3: 4.58981
  Sterimol/B4: 7.85578  Sterimol/L: 22.4741 
 
 Surface and Volume Properties
  Accessible surface: 753.203  Positive charged surface: 508.357  Negative charged surface: 239.434  Volume: 436.5
  Hydrophobic surface: 652.694  Hydrophilic surface: 100.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.