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CHEMBRIDGE-ZINC02816298

 MMsINC code: MMs00718003
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(N\C(=C/c1ccc(N(C)C)cc1)\C(=O)NCCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C27H29N3O2/c1-20-9-13-23(14-10-20)26(31)29-25(19-22-11-15-24(16-12-22)30(2)3)27(32)28-18-17-21-7-5-4-6-8-21/h4-16,19H,17-18H2,1-3H3,(H,28,32)(H,29,31)/b25-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.27355  SlogP: 4.19079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440048  Sterimol/B1: 3.64328  Sterimol/B2: 3.71743  Sterimol/B3: 5.80432
  Sterimol/B4: 8.80646  Sterimol/L: 19.404 
 
 Surface and Volume Properties
  Accessible surface: 765.732  Positive charged surface: 496.431  Negative charged surface: 269.301  Volume: 439.25
  Hydrophobic surface: 709.093  Hydrophilic surface: 56.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.