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CHEMDIV-ZINC04793876

 MMsINC code: MMs00957053
Type: Neutral
Formula: C29H29N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCc1cc(ccc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C29H29N3O2/c1-19-9-8-10-20(17-19)15-16-30-28(33)26-22-12-4-5-13-23(22)29(34)32(3)27(26)24-18-31(2)25-14-7-6-11-21(24)25/h4-14,17-18,26-27H,15-16H2,1-3H3,(H,30,33)/t26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.57 g/mol  logS: -5.91112  SlogP: 5.21079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157748  Sterimol/B1: 3.48129  Sterimol/B2: 3.61819  Sterimol/B3: 6.56137
  Sterimol/B4: 8.32992  Sterimol/L: 16.9027 
 
 Surface and Volume Properties
  Accessible surface: 729.395  Positive charged surface: 474.212  Negative charged surface: 253.122  Volume: 453.25
  Hydrophobic surface: 674.628  Hydrophilic surface: 54.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.