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ASINEX-ZINC04967754

 MMsINC code: MMs00416629
Type: Neutral
Formula: C20H24N4O3
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C20H24N4O3/c1-13-8-14(2)23-20(22-13)24-7-3-4-16(11-24)19(25)21-10-15-5-6-17-18(9-15)27-12-26-17/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3,(H,21,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -3.6481  SlogP: 2.62134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759221  Sterimol/B1: 2.48678  Sterimol/B2: 2.52708  Sterimol/B3: 5.40058
  Sterimol/B4: 9.35929  Sterimol/L: 17.8986 
 
 Surface and Volume Properties
  Accessible surface: 659.056  Positive charged surface: 475.466  Negative charged surface: 183.59  Volume: 353.125
  Hydrophobic surface: 538.289  Hydrophilic surface: 120.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.