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CHEMDIV-ZINC00220494

MMsINC code: MMs00843334

Type: Neutral
Formula: C18H26N4O
SMILES:   O=C(NCCN(C)C)c1cc2ncn(c2cc1)C1CCCCC1
InChI:   InChI=1/C18H26N4O/c1-21(2)11-10-19-18(23)14-8-9-17-16(12-14)20-13-22(17)15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.1793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -3.21375  SlogP: 2.9284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332382  Sterimol/B1: 2.16152  Sterimol/B2: 3.12701  Sterimol/B3: 4.22701
  Sterimol/B4: 6.59995  Sterimol/L: 19.2169 
 
 Surface and Volume Properties
  Accessible surface: 607.986  Positive charged surface: 471.105  Negative charged surface: 136.881  Volume: 324.125
  Hydrophobic surface: 532.847  Hydrophilic surface: 75.139
 
 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


MMs00843335
CHEMDIV-ZINC00220494