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NCID-ZINC05552628

 MMsINC code: MMs02474664
Type: Ionized
Formula: C23H28N3O2+
SMILES:   O=C1NCCCN2CC(CC[NH2+]C(C1)c1ccccc1)c1c(cccc1)C2=O
InChI:   InChI=1/C23H27N3O2/c27-22-15-21(17-7-2-1-3-8-17)24-13-11-18-16-26(14-6-12-25-22)23(28)20-10-5-4-9-19(18)20/h1-5,7-10,18,21,24H,6,11-16H2,(H,25,27)/p+1/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -3.60077  SlogP: 1.9263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925168  Sterimol/B1: 3.31119  Sterimol/B2: 4.39375  Sterimol/B3: 4.99855
  Sterimol/B4: 7.20873  Sterimol/L: 16.5728 
 
 Surface and Volume Properties
  Accessible surface: 611.382  Positive charged surface: 417.074  Negative charged surface: 194.308  Volume: 385
  Hydrophobic surface: 521.076  Hydrophilic surface: 90.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02474663
NCID-ZINC05552628