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ASINEX-ZINC04967576

 MMsINC code: MMs00416425
Type: Neutral
Formula: C19H24N4O2
SMILES:   O(C)c1ccc(cc1)C(NC(=O)C1CCN(CC1)c1ncccn1)C
InChI:   InChI=1/C19H24N4O2/c1-14(15-4-6-17(25-2)7-5-15)22-18(24)16-8-12-23(13-9-16)19-20-10-3-11-21-19/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -3.44381  SlogP: 2.6745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526508  Sterimol/B1: 2.12661  Sterimol/B2: 2.41851  Sterimol/B3: 5.2501
  Sterimol/B4: 7.05586  Sterimol/L: 19.2221 
 
 Surface and Volume Properties
  Accessible surface: 630.633  Positive charged surface: 477.685  Negative charged surface: 152.948  Volume: 337.25
  Hydrophobic surface: 537.31  Hydrophilic surface: 93.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.