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PUBCHEM-ZINC05357231

 MMsINC code: MMs03247404
Type: Ionized
Formula: C21H27N2O3+
SMILES:   O(CC(O)C[NH2+]C(Cc1ccc(O)cc1)(C)C)c1c2c([nH]cc2)ccc1
InChI:   InChI=1/C21H26N2O3/c1-21(2,12-15-6-8-16(24)9-7-15)23-13-17(25)14-26-20-5-3-4-19-18(20)10-11-22-19/h3-11,17,22-25H,12-14H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -3.38701  SlogP: 2.19787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443476  Sterimol/B1: 2.50139  Sterimol/B2: 3.248  Sterimol/B3: 5.38087
  Sterimol/B4: 6.11199  Sterimol/L: 21.1227 
 
 Surface and Volume Properties
  Accessible surface: 649.956  Positive charged surface: 421.886  Negative charged surface: 222.674  Volume: 365
  Hydrophobic surface: 476.646  Hydrophilic surface: 173.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03247403
PUBCHEM-ZINC05357231