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PUBCHEM-ZINC06257074

 MMsINC code: MMs03642656
Type: Ionized
Formula: C24H24N3O+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ncccc1C
InChI:   InChI=1/C24H23N3O/c1-16-6-5-12-25-22(16)24-23-19(11-13-26-24)20-14-18(9-10-21(20)27-23)28-15-17-7-3-2-4-8-17/h2-10,12,14,24,26-27H,11,13,15H2,1H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.476 g/mol  logS: -4.36911  SlogP: 4.02109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687872  Sterimol/B1: 2.13448  Sterimol/B2: 3.0314  Sterimol/B3: 6.48672
  Sterimol/B4: 7.20077  Sterimol/L: 19.3074 
 
 Surface and Volume Properties
  Accessible surface: 672.933  Positive charged surface: 447.05  Negative charged surface: 220.407  Volume: 378.625
  Hydrophobic surface: 615.526  Hydrophilic surface: 57.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03642655
PUBCHEM-ZINC06257074