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IBS-ZINC05460490

 MMsINC code: MMs01950589
Type: Neutral
Formula: C25H25ClN3+
SMILES:   Clc1ccc(cc1)C1Nc2[nH+]c3c(n2C(C1)c1ccc(cc1)C(C)C)cccc3
InChI:   InChI=1/C25H24ClN3/c1-16(2)17-7-9-19(10-8-17)24-15-22(18-11-13-20(26)14-12-18)28-25-27-21-5-3-4-6-23(21)29(24)25/h3-14,16,22,24H,15H2,1-2H3,(H,27,28)/p+1/t22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.949 g/mol  logS: -8.19746  SlogP: 6.5695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936117  Sterimol/B1: 2.24698  Sterimol/B2: 3.48706  Sterimol/B3: 4.35383
  Sterimol/B4: 11.1077  Sterimol/L: 17.9223 
 
 Surface and Volume Properties
  Accessible surface: 686.673  Positive charged surface: 419.033  Negative charged surface: 267.641  Volume: 401.375
  Hydrophobic surface: 586.484  Hydrophilic surface: 100.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01950590
IBS-ZINC05460490