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CHEMDIV-ZINC02966705

 MMsINC code: MMs00899521
Type: Ionized
Formula: C20H36N3O2+
SMILES:   O=C1N(C(CC1)C(=O)NCCC[NH+]1CCC(CC1)C)C1CCCCC1
InChI:   InChI=1/C20H35N3O2/c1-16-10-14-22(15-11-16)13-5-12-21-20(25)18-8-9-19(24)23(18)17-6-3-2-4-7-17/h16-18H,2-15H2,1H3,(H,21,25)/p+1/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.527 g/mol  logS: -2.878  SlogP: 1.1312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10382  Sterimol/B1: 3.15393  Sterimol/B2: 4.26155  Sterimol/B3: 4.79616
  Sterimol/B4: 6.90822  Sterimol/L: 16.0739 
 
 Surface and Volume Properties
  Accessible surface: 641.771  Positive charged surface: 520.603  Negative charged surface: 121.168  Volume: 375
  Hydrophobic surface: 533.156  Hydrophilic surface: 108.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs00899520
CHEMDIV-ZINC02966705