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NCID-ZINC01667343

 MMsINC code: MMs02303512
Type: Neutral
Formula: C18H31N3O2
SMILES:   O(C(CN(CC)CC)CN(CC)CC)C(=O)Nc1ccccc1
InChI:   InChI=1/C18H31N3O2/c1-5-20(6-2)14-17(15-21(7-3)8-4)23-18(22)19-16-12-10-9-11-13-16/h9-13,17H,5-8,14-15H2,1-4H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.465 g/mol  logS: -2.76841  SlogP: 3.2873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278261  Sterimol/B1: 1.9827  Sterimol/B2: 2.43256  Sterimol/B3: 6.59812
  Sterimol/B4: 9.64485  Sterimol/L: 14.0682 
 
 Surface and Volume Properties
  Accessible surface: 622.818  Positive charged surface: 440.518  Negative charged surface: 182.3  Volume: 350
  Hydrophobic surface: 505.708  Hydrophilic surface: 117.11
 
 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


MMs02303513
NCID-ZINC01667343