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IBS-ZINC02215605

 MMsINC code: MMs01805478
Type: Neutral
Formula: C18H18N4O
SMILES:   O=C/1N=C2N(N=C3CCCC=C3N2)\C\1=C\CCc1ccccc1
InChI:   InChI=1/C18H18N4O/c23-17-16(12-6-9-13-7-2-1-3-8-13)22-18(20-17)19-14-10-4-5-11-15(14)21-22/h1-3,7-8,10,12H,4-6,9,11H2,(H,19,20,23)/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.369 g/mol  logS: -4.09807  SlogP: 2.72827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290086  Sterimol/B1: 3.01361  Sterimol/B2: 3.64985  Sterimol/B3: 3.92505
  Sterimol/B4: 4.56418  Sterimol/L: 18.2237 
 
 Surface and Volume Properties
  Accessible surface: 564.959  Positive charged surface: 358.236  Negative charged surface: 206.723  Volume: 298.5
  Hydrophobic surface: 421.799  Hydrophilic surface: 143.16
 
 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.