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PUBCHEM-ZINC00921623

 MMsINC code: MMs02743076
Type: Neutral
Formula: C27H30N4O2
SMILES:   O=C(N(C(C(=O)NC1CCCCC1)c1ccccc1)c1ccc(cc1)CC)c1nccnc1
InChI:   InChI=1/C27H30N4O2/c1-2-20-13-15-23(16-14-20)31(27(33)24-19-28-17-18-29-24)25(21-9-5-3-6-10-21)26(32)30-22-11-7-4-8-12-22/h3,5-6,9-10,13-19,22,25H,2,4,7-8,11-12H2,1H3,(H,30,32)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.563 g/mol  logS: -5.28627  SlogP: 4.97147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160321  Sterimol/B1: 3.03429  Sterimol/B2: 5.55976  Sterimol/B3: 6.84515
  Sterimol/B4: 6.96932  Sterimol/L: 17.8038 
 
 Surface and Volume Properties
  Accessible surface: 699.022  Positive charged surface: 514.831  Negative charged surface: 184.191  Volume: 439.875
  Hydrophobic surface: 614.12  Hydrophilic surface: 84.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.