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IFLAB-ZINC05258114

 MMsINC code: MMs02087215
Type: Neutral
Formula: C18H29N3O3
SMILES:   OC(=O)C(NCCCCCCN)CC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C18H29N3O3/c1-13-7-8-15(14(2)11-13)21-17(22)12-16(18(23)24)20-10-6-4-3-5-9-19/h7-8,11,16,20H,3-6,9-10,12,19H2,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -2.3645  SlogP: 2.19394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252423  Sterimol/B1: 2.22561  Sterimol/B2: 2.5559  Sterimol/B3: 3.23171
  Sterimol/B4: 11.6094  Sterimol/L: 18.6975 
 
 Surface and Volume Properties
  Accessible surface: 684.514  Positive charged surface: 494.29  Negative charged surface: 190.224  Volume: 347.125
  Hydrophobic surface: 494.948  Hydrophilic surface: 189.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02087216
IFLAB-ZINC05258114