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MAYBRIDGE-ZINC01617227

 MMsINC code: MMs02157961
Type: Neutral
Formula: C18H28N4O
SMILES:   O=C1N(C=Nc2ncccc12)CCCN(CCCC)CCCC
InChI:   InChI=1/C18H28N4O/c1-3-5-11-21(12-6-4-2)13-8-14-22-15-20-17-16(18(22)23)9-7-10-19-17/h7,9-10,15H,3-6,8,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -3.22292  SlogP: 3.4895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906936  Sterimol/B1: 2.07265  Sterimol/B2: 3.05936  Sterimol/B3: 4.88268
  Sterimol/B4: 10.9409  Sterimol/L: 16.5062 
 
 Surface and Volume Properties
  Accessible surface: 639.521  Positive charged surface: 482.302  Negative charged surface: 157.219  Volume: 338.875
  Hydrophobic surface: 495.28  Hydrophilic surface: 144.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02157962
MAYBRIDGE-ZINC01617227