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PUBCHEM-ZINC03738056

 MMsINC code: MMs03065082
Type: Ionized
Formula: C24H23N2O2+
SMILES:   O(c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1)c1ccccc1
InChI:   InChI=1/C24H22N2O2/c1-27-19-11-12-22-21(15-19)20-13-14-25-23(24(20)26-22)16-7-9-18(10-8-16)28-17-5-3-2-4-6-17/h2-12,15,23,25-26H,13-14H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.46 g/mol  logS: -5.32867  SlogP: 4.27317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418065  Sterimol/B1: 2.21035  Sterimol/B2: 3.77645  Sterimol/B3: 3.84928
  Sterimol/B4: 8.95501  Sterimol/L: 20.1656 
 
 Surface and Volume Properties
  Accessible surface: 669.638  Positive charged surface: 458.265  Negative charged surface: 205.876  Volume: 374.625
  Hydrophobic surface: 604.549  Hydrophilic surface: 65.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03065081
PUBCHEM-ZINC03738056