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IBS-ZINC02196349

 MMsINC code: MMs01798947
Type: Neutral
Formula: C33H35ClN5+
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)=
CC(=N2)C(C)(C)C
InChI:   InChI=1/C33H34ClN5/c1-33(2,3)29-22-30(39-32(36-29)28(23-35-39)24-14-16-27(34)17-15-24)37-18-20-38(21-19-37)31(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,22-23,31H,18-21H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=170.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.131 g/mol  logS: -8.48737  SlogP: 6.2197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931553  Sterimol/B1: 2.34056  Sterimol/B2: 4.8047  Sterimol/B3: 5.52709
  Sterimol/B4: 10.3208  Sterimol/L: 19.6397 
 
 Surface and Volume Properties
  Accessible surface: 875.807  Positive charged surface: 545.052  Negative charged surface: 330.755  Volume: 544
  Hydrophobic surface: 803.686  Hydrophilic surface: 72.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01798948
IBS-ZINC02196349