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ANALYTICONDISCOVERY-ZINC04259230

 MMsINC code: MMs00033821
Type: Ionized
Formula: C23H31N4O2S+
SMILES:   s1cccc1CC(=O)N1CC2CC(C1)CN1C2=CC=C(NC2CC[NH+](CC2)C)C1=O
InChI:   InChI=1/C23H30N4O2S/c1-25-8-6-18(7-9-25)24-20-4-5-21-17-11-16(14-27(21)23(20)29)13-26(15-17)22(28)12-19-3-2-10-30-19/h2-5,10,16-18,24H,6-9,11-15H2,1H3/p+1/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=64.1028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.593 g/mol  logS: -3.1764  SlogP: 0.64557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946529  Sterimol/B1: 3.95578  Sterimol/B2: 4.27577  Sterimol/B3: 5.85011
  Sterimol/B4: 7.46242  Sterimol/L: 16.5571 
 
 Surface and Volume Properties
  Accessible surface: 670.582  Positive charged surface: 508.083  Negative charged surface: 162.499  Volume: 416
  Hydrophobic surface: 560.724  Hydrophilic surface: 109.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00033820
ANALYTICONDISCOVERY-ZINC04259230