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IBS-ZINC02325961

MMsINC code: MMs01832973

Type: Neutral
Formula: C18H24N4O2
SMILES:   O(CC)c1cc2c3N=CN(CCN(CC)CC)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C18H24N4O2/c1-4-21(5-2)9-10-22-12-19-16-14-11-13(24-6-3)7-8-15(14)20-17(16)18(22)23/h7-8,11-12,20H,4-6,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.5871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -3.35446  SlogP: 3.024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271728  Sterimol/B1: 2.09847  Sterimol/B2: 2.72954  Sterimol/B3: 4.12887
  Sterimol/B4: 6.95537  Sterimol/L: 20.0803 
 
 Surface and Volume Properties
  Accessible surface: 618.222  Positive charged surface: 436.463  Negative charged surface: 176.232  Volume: 328.5
  Hydrophobic surface: 446.664  Hydrophilic surface: 171.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01832974
IBS-ZINC02325961