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PUBCHEM-ZINC05912330

 MMsINC code: MMs03441579
Type: Ionized
Formula: C22H32N3O2+
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)C\C=C/C(=O)N(C)C2CCCCC2)=CC=C1
InChI:   InChI=1/C22H31N3O2/c1-23(19-7-3-2-4-8-19)21(26)11-6-12-24-14-17-13-18(16-24)20-9-5-10-22(27)25(20)15-17/h5-6,9-11,17-19H,2-4,7-8,12-16H2,1H3/p+1/b11-6-/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=23.6353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -3.13245  SlogP: 1.1506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223047  Sterimol/B1: 2.70597  Sterimol/B2: 4.24508  Sterimol/B3: 5.06992
  Sterimol/B4: 7.63663  Sterimol/L: 13.9795 
 
 Surface and Volume Properties
  Accessible surface: 577.513  Positive charged surface: 466.461  Negative charged surface: 111.052  Volume: 381.875
  Hydrophobic surface: 525.128  Hydrophilic surface: 52.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03441578
PUBCHEM-ZINC05912330