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CHEMDIV-ZINC04793184

 MMsINC code: MMs00956765
Type: Neutral
Formula: C29H29N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)Nc1ccc(cc1)C(C)C)c1c2c(n(c1)C)ccc
c2
InChI:   InChI=1/C29H29N3O2/c1-18(2)19-13-15-20(16-14-19)30-28(33)26-22-10-5-6-11-23(22)29(34)32(4)27(26)24-17-31(3)25-12-8-7-9-21(24)25/h5-18,26-27H,1-4H3,(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)=114.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.57 g/mol  logS: -6.93605  SlogP: 6.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108991  Sterimol/B1: 3.76889  Sterimol/B2: 5.12711  Sterimol/B3: 6.59332
  Sterimol/B4: 7.72189  Sterimol/L: 19.1517 
 
 Surface and Volume Properties
  Accessible surface: 754.44  Positive charged surface: 490.143  Negative charged surface: 260.326  Volume: 452.25
  Hydrophobic surface: 666.853  Hydrophilic surface: 87.587
 
 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.