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PUBCHEM-ZINC03765521

 MMsINC code: MMs03074617
Type: Neutral
Formula: C31H30N4O3
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)/C(/NC(=O)c2ccc(cc2)C)=C/c2c3c(n(c
2)C)cccc3)cc1
InChI:   InChI=1/C31H30N4O3/c1-20-8-10-21(11-9-20)30(36)34-28(16-23-19-35(2)29-7-5-4-6-25(23)29)31(37)32-15-14-22-18-33-27-13-12-24(38-3)17-26(22)27/h4-13,16-19,33H,14-15H2,1-3H3,(H,32,37)(H,34,36)/b28-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.606 g/mol  logS: -6.87033  SlogP: 5.46559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193292  Sterimol/B1: 2.05731  Sterimol/B2: 3.15585  Sterimol/B3: 3.63928
  Sterimol/B4: 15.5904  Sterimol/L: 20.0342 
 
 Surface and Volume Properties
  Accessible surface: 840.8  Positive charged surface: 519.152  Negative charged surface: 312.47  Volume: 496.875
  Hydrophobic surface: 715.366  Hydrophilic surface: 125.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.