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CHEMDIV-ZINC02936534

 MMsINC code: MMs00894022
Type: Ionized
Formula: C25H33ClN3O2+
SMILES:   Clc1cc(C2NC3(N=C(C2)c2ccc(OCC)cc2)CC[NH+](CC3)C(C)C)c(O)cc1
InChI:   InChI=1/C25H32ClN3O2/c1-4-31-20-8-5-18(6-9-20)22-16-23(21-15-19(26)7-10-24(21)30)28-25(27-22)11-13-29(14-12-25)17(2)3/h5-10,15,17,23,28,30H,4,11-14,16H2,1-3H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.011 g/mol  logS: -5.23635  SlogP: 3.8469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863746  Sterimol/B1: 4.06509  Sterimol/B2: 4.32886  Sterimol/B3: 4.97293
  Sterimol/B4: 11.4634  Sterimol/L: 17.7255 
 
 Surface and Volume Properties
  Accessible surface: 750.15  Positive charged surface: 485.892  Negative charged surface: 264.259  Volume: 443.75
  Hydrophobic surface: 623.876  Hydrophilic surface: 126.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00894021
CHEMDIV-ZINC02936534