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MDPI-ZINC03847354

 MMsINC code: MMs02180851
Type: Ionized
Formula: C24H26NO2+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CC[NH2+]C2Cc1ccccc1
InChI:   InChI=1/C24H25NO2/c1-26-23-15-20-12-13-25-22(14-18-8-4-2-5-9-18)21(20)16-24(23)27-17-19-10-6-3-7-11-19/h2-11,15-16,22,25H,12-14,17H2,1H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.477 g/mol  logS: -4.98289  SlogP: 4.03934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522752  Sterimol/B1: 2.01161  Sterimol/B2: 3.40415  Sterimol/B3: 3.82414
  Sterimol/B4: 10.0702  Sterimol/L: 17.9565 
 
 Surface and Volume Properties
  Accessible surface: 675.906  Positive charged surface: 461.816  Negative charged surface: 214.09  Volume: 380.625
  Hydrophobic surface: 638.141  Hydrophilic surface: 37.765
 
 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:


MMs02180850
MDPI-ZINC03847354