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NCID-ZINC05596696

 MMsINC code: MMs02478656
Type: Ionized
Formula: C26H38ClN4O2+
SMILES:   Clc1ccccc1N1CC[NH+](CC1)CCNC(=O)c1c(C(=O)CC)c(n(CCCC)c1C)C
InChI:   InChI=1/C26H37ClN4O2/c1-5-7-13-31-19(3)24(23(32)6-2)25(20(31)4)26(33)28-12-14-29-15-17-30(18-16-29)22-11-9-8-10-21(22)27/h8-11H,5-7,12-18H2,1-4H3,(H,28,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.069 g/mol  logS: -4.53164  SlogP: 3.55244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707049  Sterimol/B1: 4.09319  Sterimol/B2: 4.16594  Sterimol/B3: 4.67991
  Sterimol/B4: 6.06109  Sterimol/L: 22.1233 
 
 Surface and Volume Properties
  Accessible surface: 775.427  Positive charged surface: 534.276  Negative charged surface: 241.15  Volume: 486.25
  Hydrophobic surface: 653.653  Hydrophilic surface: 121.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02478655
NCID-ZINC05596696