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PUBCHEM-ZINC03703697

 MMsINC code: MMs03050097
Type: Ionized
Formula: C22H23N2O2+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CC[NH2+]C2c1cccnc1
InChI:   InChI=1/C22H22N2O2/c1-25-20-12-17-9-11-24-22(18-8-5-10-23-14-18)19(17)13-21(20)26-15-16-6-3-2-4-7-16/h2-8,10,12-14,22,24H,9,11,15H2,1H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.438 g/mol  logS: -3.66328  SlogP: 3.23997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720791  Sterimol/B1: 2.05499  Sterimol/B2: 2.94178  Sterimol/B3: 4.52357
  Sterimol/B4: 11.2419  Sterimol/L: 16.1798 
 
 Surface and Volume Properties
  Accessible surface: 639.599  Positive charged surface: 465.723  Negative charged surface: 173.876  Volume: 354.25
  Hydrophobic surface: 574.055  Hydrophilic surface: 65.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03050096
PUBCHEM-ZINC03703697