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ENAMINE-ZINC03571861

 MMsINC code: MMs01514148
Type: Ionized
Formula: C21H25N4OS+
SMILES:   s1c2CCCc2c2c1N=C(NC2=O)CN1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C21H24N4OS/c26-20-19-16-7-4-8-17(16)27-21(19)23-18(22-20)14-25-11-9-24(10-12-25)13-15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2,(H,22,23,26)/p+1

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Potential Energy
Epot(MMFF94)=87.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.524 g/mol  logS: -4.41818  SlogP: 1.67724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687229  Sterimol/B1: 2.75019  Sterimol/B2: 3.67906  Sterimol/B3: 4.56956
  Sterimol/B4: 8.01113  Sterimol/L: 18.4939 
 
 Surface and Volume Properties
  Accessible surface: 658.469  Positive charged surface: 461.02  Negative charged surface: 197.449  Volume: 370.25
  Hydrophobic surface: 563.105  Hydrophilic surface: 95.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01514147
ENAMINE-ZINC03571861