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NCID-ZINC05722575

 MMsINC code: MMs02489421
Type: Neutral
Formula: C21H30N3S+
SMILES:   S=C1N2CC([NH+](Cc3c2c(N1)ccc3)C\C=C(\CCC=C(C)C)/C)C
InChI:   InChI=1/C21H29N3S/c1-15(2)7-5-8-16(3)11-12-23-14-18-9-6-10-19-20(18)24(13-17(23)4)21(25)22-19/h6-7,9-11,17H,5,8,12-14H2,1-4H3,(H,22,25)/p+1/b16-11+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.558 g/mol  logS: -6.28814  SlogP: 3.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560132  Sterimol/B1: 1.969  Sterimol/B2: 3.71626  Sterimol/B3: 3.7841
  Sterimol/B4: 9.3499  Sterimol/L: 18.7933 
 
 Surface and Volume Properties
  Accessible surface: 653.336  Positive charged surface: 430.749  Negative charged surface: 222.586  Volume: 383.375
  Hydrophobic surface: 497.531  Hydrophilic surface: 155.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02489422
NCID-ZINC05722575