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PUBCHEM-ZINC03955597

 MMsINC code: MMs03085211
Type: Neutral
Formula: C28H28N4O3
SMILES:   o1cc(cc1)-c1nc2cc(ccc2n1C1CCCCC1)C(=O)NCCc1c2cc(O)ccc2[nH]c1
InChI:   InChI=1/C28H28N4O3/c33-22-7-8-24-23(15-22)19(16-30-24)10-12-29-28(34)18-6-9-26-25(14-18)31-27(20-11-13-35-17-20)32(26)21-4-2-1-3-5-21/h6-9,11,13-17,21,30,33H,1-5,10,12H2,(H,29,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.557 g/mol  logS: -7.35749  SlogP: 6.05637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560595  Sterimol/B1: 4.24623  Sterimol/B2: 5.47068  Sterimol/B3: 5.7652
  Sterimol/B4: 6.27943  Sterimol/L: 22.2318 
 
 Surface and Volume Properties
  Accessible surface: 775.396  Positive charged surface: 458.089  Negative charged surface: 312.763  Volume: 452.125
  Hydrophobic surface: 597.667  Hydrophilic surface: 177.729
 
 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: 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.