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ASINEX-ZINC00903467

 MMsINC code: MMs00213700
Type: Neutral
Formula: C24H30N6O3
SMILES:   o1cccc1CN(C(CC)C(=O)NC1CCCC1)C(=O)Cn1nc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C24H30N6O3/c1-3-21(24(32)25-19-7-4-5-8-19)29(15-20-9-6-14-33-20)22(31)16-30-27-23(26-28-30)18-12-10-17(2)11-13-18/h6,9-14,19,21H,3-5,7-8,15-16H2,1-2H3,(H,25,32)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=104.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.543 g/mol  logS: -5.63257  SlogP: 3.64052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742126  Sterimol/B1: 2.5709  Sterimol/B2: 5.60738  Sterimol/B3: 6.04452
  Sterimol/B4: 9.64806  Sterimol/L: 17.7614 
 
 Surface and Volume Properties
  Accessible surface: 759.809  Positive charged surface: 470.072  Negative charged surface: 289.736  Volume: 439
  Hydrophobic surface: 632.118  Hydrophilic surface: 127.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.