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NCID-ZINC01733225

 MMsINC code: MMs02355733
Type: Neutral
Formula: C21H34N5+3
SMILES:   [nH+]1ccccc1NC1[NH+](C(C)C)C(Nc2[nH+]cccc2)C(C)(C)C1(C)C
InChI:   InChI=1/C21H31N5/c1-15(2)26-18(24-16-11-7-9-13-22-16)20(3,4)21(5,6)19(26)25-17-12-8-10-14-23-17/h7-15,18-19H,1-6H3,(H,22,24)(H,23,25)/p+3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.538 g/mol  logS: -2.47844  SlogP: 1.8503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172541  Sterimol/B1: 2.55395  Sterimol/B2: 3.24059  Sterimol/B3: 5.33224
  Sterimol/B4: 8.07052  Sterimol/L: 17.564 
 
 Surface and Volume Properties
  Accessible surface: 618.399  Positive charged surface: 445.977  Negative charged surface: 172.422  Volume: 388.5
  Hydrophobic surface: 442.785  Hydrophilic surface: 175.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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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Ions/Tautomers related molecules


MMs02355734
NCID-ZINC01733225