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OTAVA-ZINC00945730

 MMsINC code: MMs02557209
Type: Neutral
Formula: C25H25N5O2
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H25N5O2/c1-3-30(4-2)21-12-11-20(24(31)14-21)16-26-29-25(32)23-15-22(27-28-23)19-10-9-17-7-5-6-8-18(17)13-19/h5-16,31H,3-4H2,1-2H3,(H,27,28)(H,29,32)/b26-16+

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Potential Energy
Epot(MMFF94)=128.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.508 g/mol  logS: -6.62005  SlogP: 4.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00777649  Sterimol/B1: 2.14661  Sterimol/B2: 2.99968  Sterimol/B3: 4.35867
  Sterimol/B4: 6.26775  Sterimol/L: 24.9227 
 
 Surface and Volume Properties
  Accessible surface: 750.581  Positive charged surface: 458.319  Negative charged surface: 282.247  Volume: 418.375
  Hydrophobic surface: 520.85  Hydrophilic surface: 229.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.