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CHEMDIV-ZINC07006019

 MMsINC code: MMs01071176
Type: Neutral
Formula: C18H18N4O
SMILES:   O=C(NC1CC1)c1cnn(c1-n1cccc1)-c1cc(ccc1)C
InChI:   InChI=1/C18H18N4O/c1-13-5-4-6-15(11-13)22-18(21-9-2-3-10-21)16(12-19-22)17(23)20-14-7-8-14/h2-6,9-12,14H,7-8H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.369 g/mol  logS: -3.18357  SlogP: 2.86362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040031  Sterimol/B1: 2.48961  Sterimol/B2: 2.5528  Sterimol/B3: 3.5751
  Sterimol/B4: 8.28812  Sterimol/L: 16.3544 
 
 Surface and Volume Properties
  Accessible surface: 564.109  Positive charged surface: 341.651  Negative charged surface: 222.459  Volume: 304.25
  Hydrophobic surface: 454.591  Hydrophilic surface: 109.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.