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PEAKDALE-ZINC01737803

 MMsINC code: MMs02614259
Type: Neutral
Formula: C31H32N4O
SMILES:   O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N2C3C(CCCC3)CCC2)c1)-c1ccc
cc1
InChI:   InChI=1/C31H32N4O/c1-36-27-15-13-22(14-16-27)25-18-26(21-32-20-25)28-19-30(34-31(33-28)24-9-3-2-4-10-24)35-17-7-11-23-8-5-6-12-29(23)35/h2-4,9-10,13-16,18-21,23,29H,5-8,11-12,17H2,1H3/t23-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.624 g/mol  logS: -8.72395  SlogP: 7.0402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506875  Sterimol/B1: 3.86114  Sterimol/B2: 4.74813  Sterimol/B3: 6.40449
  Sterimol/B4: 7.55799  Sterimol/L: 20.6776 
 
 Surface and Volume Properties
  Accessible surface: 788.624  Positive charged surface: 522.862  Negative charged surface: 242.207  Volume: 482.75
  Hydrophobic surface: 739.664  Hydrophilic surface: 48.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.