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ASINEX-ZINC02285434

 MMsINC code: MMs00267578
Type: Neutral
Formula: C16H17N3O2
SMILES:   o1c2c(cccc2)c(C)c1C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H17N3O2/c1-12-13-5-2-3-6-14(13)21-15(12)16(20)18-7-4-9-19-10-8-17-11-19/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -3.78407  SlogP: 3.02422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263346  Sterimol/B1: 1.98733  Sterimol/B2: 3.40766  Sterimol/B3: 3.80758
  Sterimol/B4: 7.419  Sterimol/L: 17.8073 
 
 Surface and Volume Properties
  Accessible surface: 550.537  Positive charged surface: 381.422  Negative charged surface: 163.187  Volume: 278.625
  Hydrophobic surface: 464.807  Hydrophilic surface: 85.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.