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PUBCHEM-ZINC06754594

 MMsINC code: MMs03851133
Type: Neutral
Formula: C18H24N6O2
SMILES:   Oc1ccccc1CNc1nc(nc2n(cnc12)C(C)C)NCCCO
InChI:   InChI=1/C18H24N6O2/c1-12(2)24-11-21-15-16(20-10-13-6-3-4-7-14(13)26)22-18(23-17(15)24)19-8-5-9-25/h3-4,6-7,11-12,25-26H,5,8-10H2,1-2H3,(H2,19,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.43 g/mol  logS: -3.93147  SlogP: 2.8811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839018  Sterimol/B1: 2.76595  Sterimol/B2: 3.76069  Sterimol/B3: 5.0076
  Sterimol/B4: 10.7239  Sterimol/L: 16.1127 
 
 Surface and Volume Properties
  Accessible surface: 663.849  Positive charged surface: 484.546  Negative charged surface: 179.304  Volume: 347.875
  Hydrophobic surface: 433.111  Hydrophilic surface: 230.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.