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NCID-ZINC06003636

 MMsINC code: MMs02515024
Type: Neutral
Formula: C30H29N3O4
SMILES:   O(C(=O)C(NC(=O)c1ccc(cc1)CNC(=O)\C(=C/c1ccccc1)\C)Cc1c2c([nH
]c1)cccc2)C
InChI:   InChI=1/C30H29N3O4/c1-20(16-21-8-4-3-5-9-21)28(34)32-18-22-12-14-23(15-13-22)29(35)33-27(30(36)37-2)17-24-19-31-26-11-7-6-10-25(24)26/h3-16,19,27,31H,17-18H2,1-2H3,(H,32,34)(H,33,35)/b20-16+/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.579 g/mol  logS: -6.49525  SlogP: 4.66807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421716  Sterimol/B1: 3.48073  Sterimol/B2: 4.91874  Sterimol/B3: 6.71489
  Sterimol/B4: 7.35114  Sterimol/L: 21.8871 
 
 Surface and Volume Properties
  Accessible surface: 833.012  Positive charged surface: 501.325  Negative charged surface: 328.437  Volume: 485.75
  Hydrophobic surface: 681.099  Hydrophilic surface: 151.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.