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IBS-ZINC05351327

 MMsINC code: MMs01943826
Type: Neutral
Formula: C24H25N5O
SMILES:   O(C)c1ccccc1-c1c2n(nc1)C(N1CCN(CC1)c1ccccc1)=CC(=N2)C
InChI:   InChI=1/C24H25N5O/c1-18-16-23(28-14-12-27(13-15-28)19-8-4-3-5-9-19)29-24(26-18)21(17-25-29)20-10-6-7-11-22(20)30-2/h3-11,16-17H,12-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=240.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.498 g/mol  logS: -5.5106  SlogP: 4.2853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591873  Sterimol/B1: 2.11752  Sterimol/B2: 2.73658  Sterimol/B3: 5.37092
  Sterimol/B4: 8.18039  Sterimol/L: 19.7616 
 
 Surface and Volume Properties
  Accessible surface: 692.311  Positive charged surface: 489.675  Negative charged surface: 202.636  Volume: 394.875
  Hydrophobic surface: 649.556  Hydrophilic surface: 42.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.