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ASINEX-ZINC01346288

 MMsINC code: MMs00241825
Type: Neutral
Formula: C25H34N4O2
SMILES:   O=C(N(C(C(=O)NC1CCCC1)c1ccccc1)C1CCCC1)c1cn(nc1)C(C)C
InChI:   InChI=1/C25H34N4O2/c1-18(2)28-17-20(16-26-28)25(31)29(22-14-8-9-15-22)23(19-10-4-3-5-11-19)24(30)27-21-12-6-7-13-21/h3-5,10-11,16-18,21-23H,6-9,12-15H2,1-2H3,(H,27,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -4.2618  SlogP: 4.8399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971141  Sterimol/B1: 3.8154  Sterimol/B2: 4.52508  Sterimol/B3: 5.34679
  Sterimol/B4: 6.75164  Sterimol/L: 18.1823 
 
 Surface and Volume Properties
  Accessible surface: 689.464  Positive charged surface: 484.09  Negative charged surface: 205.374  Volume: 421
  Hydrophobic surface: 575.009  Hydrophilic surface: 114.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.