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NCID-ZINC05121142

 MMsINC code: MMs02443357
Type: Neutral
Formula: C21H30ClN4+
SMILES:   Clc1ccc(cc1)\C=C/c1nc(ncc1)NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C21H29ClN4/c1-4-26(5-2)16-6-7-17(3)24-21-23-15-14-20(25-21)13-10-18-8-11-19(22)12-9-18/h8-15,17H,4-7,16H2,1-3H3,(H,23,24,25)/p+1/b13-10-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.952 g/mol  logS: -5.0791  SlogP: 3.8057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203272  Sterimol/B1: 2.96278  Sterimol/B2: 3.14042  Sterimol/B3: 7.74414
  Sterimol/B4: 8.06282  Sterimol/L: 15.9114 
 
 Surface and Volume Properties
  Accessible surface: 707.754  Positive charged surface: 482.511  Negative charged surface: 225.243  Volume: 395.625
  Hydrophobic surface: 612.8  Hydrophilic surface: 94.954
 
 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: 1
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Ions/Tautomers related molecules


MMs02443358
NCID-ZINC05121142