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COMGENEX-ZINC04708792

 MMsINC code: MMs01153555
Type: Ionized
Formula: C24H26N3O2+
SMILES:   o1cccc1C[NH2+]C(CC)C1=Nc2c(cccc2)C(=O)N1c1cc(C)c(cc1)C
InChI:   InChI=1/C24H25N3O2/c1-4-21(25-15-19-8-7-13-29-19)23-26-22-10-6-5-9-20(22)24(28)27(23)18-12-11-16(2)17(3)14-18/h5-14,21,25H,4,15H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.491 g/mol  logS: -6.64816  SlogP: 4.39544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131257  Sterimol/B1: 2.42191  Sterimol/B2: 4.75739  Sterimol/B3: 6.73193
  Sterimol/B4: 8.72095  Sterimol/L: 16.8039 
 
 Surface and Volume Properties
  Accessible surface: 689.386  Positive charged surface: 406.401  Negative charged surface: 282.985  Volume: 395.25
  Hydrophobic surface: 619.052  Hydrophilic surface: 70.334
 
 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:


MMs01153554
COMGENEX-ZINC04708792