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ASINEX-ZINC01358010

 MMsINC code: MMs00245030
Type: Neutral
Formula: C18H28N4O
SMILES:   O=C(NCC1CCCCC1)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C18H28N4O/c1-14-9-10-19-18(21-14)22-11-5-8-16(13-22)17(23)20-12-15-6-3-2-4-7-15/h9-10,15-16H,2-8,11-13H2,1H3,(H,20,23)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -3.78608  SlogP: 2.69792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608821  Sterimol/B1: 3.06739  Sterimol/B2: 3.40501  Sterimol/B3: 4.32273
  Sterimol/B4: 7.72269  Sterimol/L: 17.1519 
 
 Surface and Volume Properties
  Accessible surface: 614.185  Positive charged surface: 492.378  Negative charged surface: 121.807  Volume: 329
  Hydrophobic surface: 556.998  Hydrophilic surface: 57.187
 
 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.