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PUBCHEM-ZINC03703373

 MMsINC code: MMs03049877
Type: Ionized
Formula: C21H23N2O2+
SMILES:   O(CC)c1cc2c(cc1OC)CC[NH2+]C2c1cc2c(cc1)cncc2
InChI:   InChI=1/C21H22N2O2/c1-3-25-20-12-18-15(11-19(20)24-2)7-9-23-21(18)16-4-5-17-13-22-8-6-14(17)10-16/h4-6,8,10-13,21,23H,3,7,9H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.427 g/mol  logS: -4.10047  SlogP: 2.94647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112731  Sterimol/B1: 2.20549  Sterimol/B2: 3.0098  Sterimol/B3: 5.0084
  Sterimol/B4: 10.9993  Sterimol/L: 16.591 
 
 Surface and Volume Properties
  Accessible surface: 617.973  Positive charged surface: 482.686  Negative charged surface: 124.664  Volume: 339.875
  Hydrophobic surface: 530.444  Hydrophilic surface: 87.529
 
 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:


MMs03049876
PUBCHEM-ZINC03703373