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NCID-ZINC01683585

 MMsINC code: MMs02317223
Type: Ionized
Formula: C24H30ClN2O3+
SMILES:   Clc1ccc(cc1C)C(=O)C(N1CCOCC1)C([NH+]1CCOCC1)c1ccccc1
InChI:   InChI=1/C24H29ClN2O3/c1-18-17-20(7-8-21(18)25)24(28)23(27-11-15-30-16-12-27)22(19-5-3-2-4-6-19)26-9-13-29-14-10-26/h2-8,17,22-23H,9-16H2,1H3/p+1/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.968 g/mol  logS: -4.7068  SlogP: 2.28382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34692  Sterimol/B1: 4.63898  Sterimol/B2: 5.30145  Sterimol/B3: 6.19339
  Sterimol/B4: 7.66036  Sterimol/L: 15.7449 
 
 Surface and Volume Properties
  Accessible surface: 674.877  Positive charged surface: 451.424  Negative charged surface: 223.453  Volume: 422.875
  Hydrophobic surface: 630.401  Hydrophilic surface: 44.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02317222
NCID-ZINC01683585