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ASINEX-ZINC04094692

 MMsINC code: MMs00303181
Type: Neutral
Formula: C17H18N4O3
SMILES:   O=C1N(CCC(=O)NCCCn2ccnc2)C(=O)c2c1cccc2
InChI:   InChI=1/C17H18N4O3/c22-15(19-7-3-9-20-11-8-18-12-20)6-10-21-16(23)13-4-1-2-5-14(13)17(21)24/h1-2,4-5,8,11-12H,3,6-7,9-10H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.356 g/mol  logS: -2.48356  SlogP: 1.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466095  Sterimol/B1: 2.57682  Sterimol/B2: 3.46109  Sterimol/B3: 4.30715
  Sterimol/B4: 5.22051  Sterimol/L: 19.7935 
 
 Surface and Volume Properties
  Accessible surface: 602.485  Positive charged surface: 401.489  Negative charged surface: 200.996  Volume: 307.625
  Hydrophobic surface: 442.465  Hydrophilic surface: 160.02
 
 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.