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IFLAB-ZINC05257733

 MMsINC code: MMs02086800
Type: Ionized
Formula: C20H34N3O3+
SMILES:   O=C(Nc1ccc(cc1)CCCC)CC([NH2+]CCCCCC[NH3+])C(=O)[O-]
InChI:   InChI=1/C20H33N3O3/c1-2-3-8-16-9-11-17(12-10-16)23-19(24)15-18(20(25)26)22-14-7-5-4-6-13-21/h9-12,18,22H,2-8,13-15,21H2,1H3,(H,23,24)(H,25,26)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.51 g/mol  logS: -3.96136  SlogP: -0.15803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297641  Sterimol/B1: 2.31255  Sterimol/B2: 2.35218  Sterimol/B3: 4.62322
  Sterimol/B4: 11.2093  Sterimol/L: 20.3628 
 
 Surface and Volume Properties
  Accessible surface: 738.975  Positive charged surface: 556.265  Negative charged surface: 182.71  Volume: 387.75
  Hydrophobic surface: 516.398  Hydrophilic surface: 222.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs02086799
IFLAB-ZINC05257733