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NCID-ZINC05616138

 MMsINC code: MMs02480775
Type: Ionized
Formula: C28H29ClN5O+
SMILES:   Clc1cc(N2CC[NH+](CC2)CC(=O)N2CCc3c([nH]c4c3cccc4)C2c2cccnc2)
ccc1
InChI:   InChI=1/C28H28ClN5O/c29-21-6-3-7-22(17-21)33-15-13-32(14-16-33)19-26(35)34-12-10-24-23-8-1-2-9-25(23)31-27(24)28(34)20-5-4-11-30-18-20/h1-9,11,17-18,28,31H,10,12-16,19H2/p+1/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.027 g/mol  logS: -5.03985  SlogP: 3.19097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692331  Sterimol/B1: 2.3507  Sterimol/B2: 3.62413  Sterimol/B3: 5.12743
  Sterimol/B4: 11.0355  Sterimol/L: 21.1652 
 
 Surface and Volume Properties
  Accessible surface: 789.253  Positive charged surface: 513.22  Negative charged surface: 271.438  Volume: 471
  Hydrophobic surface: 702.997  Hydrophilic surface: 86.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs02480774
NCID-ZINC05616138