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ENAMINE-ZINC06832237

 MMsINC code: MMs01701747
Type: Tautomer
Formula: C24H26N4O3
SMILES:   Oc1ccc(cc1C(=O)c1cn(nc1)C(=O)CCN1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C24H26N4O3/c1-18-7-8-22(29)21(15-18)24(31)19-16-25-28(17-19)23(30)9-10-26-11-13-27(14-12-26)20-5-3-2-4-6-20/h2-8,15-17,29H,9-14H2,1H3

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Potential Energy
Epot(MMFF94)=182.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -3.93742  SlogP: 2.98062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418725  Sterimol/B1: 2.20502  Sterimol/B2: 3.58708  Sterimol/B3: 6.01613
  Sterimol/B4: 6.66951  Sterimol/L: 22.7209 
 
 Surface and Volume Properties
  Accessible surface: 728.726  Positive charged surface: 473.375  Negative charged surface: 255.351  Volume: 406.125
  Hydrophobic surface: 576.346  Hydrophilic surface: 152.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01701746
ENAMINE-ZINC06832237