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NCID-ZINC04416565

 MMsINC code: MMs02386357
Type: Neutral
Formula: C31H40N4O2
SMILES:   O(C)c1cc2c(nc(cc2NCCCCCCCCCNc2cc(nc3c2cc(OC)cc3)C)C)cc1
InChI:   InChI=1/C31H40N4O2/c1-22-18-30(26-20-24(36-3)12-14-28(26)34-22)32-16-10-8-6-5-7-9-11-17-33-31-19-23(2)35-29-15-13-25(37-4)21-27(29)31/h12-15,18-21H,5-11,16-17H2,1-4H3,(H,32,34)(H,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.687 g/mol  logS: -7.0295  SlogP: 7.67174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00429992  Sterimol/B1: 1.96925  Sterimol/B2: 2.50341  Sterimol/B3: 2.51133
  Sterimol/B4: 10.9848  Sterimol/L: 27.0163 
 
 Surface and Volume Properties
  Accessible surface: 941.293  Positive charged surface: 696.913  Negative charged surface: 233.989  Volume: 527
  Hydrophobic surface: 864.842  Hydrophilic surface: 76.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.