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COMGENEX-ZINC04664967

 MMsINC code: MMs01153066
Type: Ionized
Formula: C25H28N3O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CCC(C)C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27N3O/c1-17(2)14-15-26-18(3)24-27-23-11-7-6-10-22(23)25(29)28(24)21-13-12-19-8-4-5-9-20(19)16-21/h4-13,16-18,26H,14-15H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.519 g/mol  logS: -7.41638  SlogP: 4.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10279  Sterimol/B1: 2.98286  Sterimol/B2: 3.7417  Sterimol/B3: 5.0805
  Sterimol/B4: 9.82463  Sterimol/L: 17.5045 
 
 Surface and Volume Properties
  Accessible surface: 698.555  Positive charged surface: 441.269  Negative charged surface: 246.962  Volume: 404.25
  Hydrophobic surface: 596.454  Hydrophilic surface: 102.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01153065
COMGENEX-ZINC04664967