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ENAMINE-ZINC05256895

 MMsINC code: MMs01602398
Type: Ionized
Formula: C21H30N3OS+
SMILES:   s1c2c(nc1C1CC[NH+](CC1)C(C(=O)NC1CCCCC1)C)cccc2
InChI:   InChI=1/C21H29N3OS/c1-15(20(25)22-17-7-3-2-4-8-17)24-13-11-16(12-14-24)21-23-18-9-5-6-10-19(18)26-21/h5-6,9-10,15-17H,2-4,7-8,11-14H2,1H3,(H,22,25)/p+1/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.557 g/mol  logS: -4.2082  SlogP: 2.896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407658  Sterimol/B1: 2.21666  Sterimol/B2: 3.3406  Sterimol/B3: 4.08851
  Sterimol/B4: 7.6712  Sterimol/L: 21.0268 
 
 Surface and Volume Properties
  Accessible surface: 668.726  Positive charged surface: 481.391  Negative charged surface: 187.335  Volume: 378.875
  Hydrophobic surface: 590.695  Hydrophilic surface: 78.031
 
 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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Parent related molecule:


MMs01602397
ENAMINE-ZINC05256895