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ASINEX-ZINC04732998

 MMsINC code: MMs00367528
Type: Neutral
Formula: C19H21N5O2
SMILES:   O=C1n2nc(nc2NC(C)=C1Cc1ccccc1)C(=O)N1CCCCC1
InChI:   InChI=1/C19H21N5O2/c1-13-15(12-14-8-4-2-5-9-14)17(25)24-19(20-13)21-16(22-24)18(26)23-10-6-3-7-11-23/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=120.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -3.85554  SlogP: 2.48657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483391  Sterimol/B1: 2.37576  Sterimol/B2: 3.74239  Sterimol/B3: 3.88504
  Sterimol/B4: 7.65858  Sterimol/L: 17.3443 
 
 Surface and Volume Properties
  Accessible surface: 592.435  Positive charged surface: 389.134  Negative charged surface: 203.302  Volume: 332.125
  Hydrophobic surface: 454.929  Hydrophilic surface: 137.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.