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IBS-ZINC05266670

 MMsINC code: MMs01935552
Type: Neutral
Formula: C18H22N4O
SMILES:   O(CCNC=1n2ncc(c2N=C(C=1)CCC)-c1ccccc1)C
InChI:   InChI=1/C18H22N4O/c1-3-7-15-12-17(19-10-11-23-2)22-18(21-15)16(13-20-22)14-8-5-4-6-9-14/h4-6,8-9,12-13,19H,3,7,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.401 g/mol  logS: -4.31831  SlogP: 3.4707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038379  Sterimol/B1: 2.05433  Sterimol/B2: 2.63333  Sterimol/B3: 3.52461
  Sterimol/B4: 9.9777  Sterimol/L: 17.3794 
 
 Surface and Volume Properties
  Accessible surface: 610.383  Positive charged surface: 456.28  Negative charged surface: 154.103  Volume: 319.625
  Hydrophobic surface: 537.369  Hydrophilic surface: 73.014
 
 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.