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NIH-ZINC06530741

 MMsINC code: MMs02539378
Type: Neutral
Formula: C27H32N4O4
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(CNC(=O)c1cc(OC)c(OC)cc1)c1cccnc1
InChI:   InChI=1/C27H32N4O4/c1-33-24-9-5-4-8-22(24)30-13-15-31(16-14-30)23(21-7-6-12-28-18-21)19-29-27(32)20-10-11-25(34-2)26(17-20)35-3/h4-12,17-18,23H,13-16,19H2,1-3H3,(H,29,32)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=238.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.577 g/mol  logS: -3.96039  SlogP: 3.4962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944467  Sterimol/B1: 3.349  Sterimol/B2: 5.3974  Sterimol/B3: 5.67212
  Sterimol/B4: 8.98952  Sterimol/L: 18.8202 
 
 Surface and Volume Properties
  Accessible surface: 803.906  Positive charged surface: 618.529  Negative charged surface: 185.377  Volume: 464.25
  Hydrophobic surface: 714.216  Hydrophilic surface: 89.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02539379
NIH-ZINC06530741