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ASINEX-ZINC01357923

 MMsINC code: MMs00245002
Type: Neutral
Formula: C19H24N4O2
SMILES:   O(C)c1ccc(cc1)CCNC(=O)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C19H24N4O2/c1-25-17-7-5-15(6-8-17)9-12-20-18(24)16-4-2-13-23(14-16)19-21-10-3-11-22-19/h3,5-8,10-11,16H,2,4,9,12-14H2,1H3,(H,20,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -3.17807  SlogP: 2.06047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295493  Sterimol/B1: 3.25684  Sterimol/B2: 3.44237  Sterimol/B3: 5.16768
  Sterimol/B4: 5.71041  Sterimol/L: 20.3283 
 
 Surface and Volume Properties
  Accessible surface: 639.096  Positive charged surface: 494.28  Negative charged surface: 144.817  Volume: 337.875
  Hydrophobic surface: 560.088  Hydrophilic surface: 79.008
 
 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.