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ENAMINE-ZINC03265419

 MMsINC code: MMs01339332
Type: Neutral
Formula: C28H30N6O2
SMILES:   O=C(Nc1n(nc(c1)C)-c1ccccc1)C1CCC(CC1)C(=O)Nc1n(nc(c1)C)-c1cc
ccc1
InChI:   InChI=1/C28H30N6O2/c1-19-17-25(33(31-19)23-9-5-3-6-10-23)29-27(35)21-13-15-22(16-14-21)28(36)30-26-18-20(2)32-34(26)24-11-7-4-8-12-24/h3-12,17-18,21-22H,13-16H2,1-2H3,(H,29,35)(H,30,36)/t21-,22+

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Potential Energy
Epot(MMFF94)=172.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.588 g/mol  logS: -5.6094  SlogP: 5.05844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195817  Sterimol/B1: 2.49252  Sterimol/B2: 2.90059  Sterimol/B3: 7.92341
  Sterimol/B4: 10.0688  Sterimol/L: 17.0936 
 
 Surface and Volume Properties
  Accessible surface: 809.761  Positive charged surface: 474.309  Negative charged surface: 335.452  Volume: 468.625
  Hydrophobic surface: 748.285  Hydrophilic surface: 61.476
 
 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: 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.