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PUBCHEM-ZINC06604139

 MMsINC code: MMs03817525
Type: Ionized
Formula: C23H32N3O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1CC)CC=C
InChI:   InChI=1/C23H31N3O2/c1-3-7-19-9-10-22(20(4-2)16-19)28-18-21(27)17-25-12-14-26(15-13-25)23-8-5-6-11-24-23/h3,5-6,8-11,16,21,27H,1,4,7,12-15,17-18H2,2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -4.17723  SlogP: 1.51724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300295  Sterimol/B1: 2.50646  Sterimol/B2: 2.51587  Sterimol/B3: 4.43559
  Sterimol/B4: 7.22566  Sterimol/L: 22.9387 
 
 Surface and Volume Properties
  Accessible surface: 719.629  Positive charged surface: 540.398  Negative charged surface: 179.231  Volume: 406.375
  Hydrophobic surface: 591.613  Hydrophilic surface: 128.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03817524
PUBCHEM-ZINC06604139