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IBS-ZINC05307743

 MMsINC code: MMs01937985
Type: Neutral
Formula: C18H22N4O
SMILES:   O(CCNC=1n2ncc(c2N=C(C=1)C(C)C)-c1ccccc1)C
InChI:   InChI=1/C18H22N4O/c1-13(2)16-11-17(19-9-10-23-3)22-18(21-16)15(12-20-22)14-7-5-4-6-8-14/h4-8,11-13,19H,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.401 g/mol  logS: -4.00486  SlogP: 3.3266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424655  Sterimol/B1: 2.32828  Sterimol/B2: 3.22826  Sterimol/B3: 3.8542
  Sterimol/B4: 8.46415  Sterimol/L: 17.4595 
 
 Surface and Volume Properties
  Accessible surface: 599.16  Positive charged surface: 437.433  Negative charged surface: 161.727  Volume: 318.5
  Hydrophobic surface: 517.438  Hydrophilic surface: 81.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.