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ENAMINE-ZINC02631319

 MMsINC code: MMs01262458
Type: Ionized
Formula: C21H31N2O2+
SMILES:   O(CC(O)C[NH2+]C(C)c1ccncc1)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C21H30N2O2/c1-15-12-18(21(3,4)5)6-7-20(15)25-14-19(24)13-23-16(2)17-8-10-22-11-9-17/h6-12,16,19,23-24H,13-14H2,1-5H3/p+1/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.491 g/mol  logS: -3.99229  SlogP: 2.84732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479106  Sterimol/B1: 2.21001  Sterimol/B2: 2.45711  Sterimol/B3: 5.61522
  Sterimol/B4: 7.04452  Sterimol/L: 20.0055 
 
 Surface and Volume Properties
  Accessible surface: 673.731  Positive charged surface: 499.571  Negative charged surface: 174.16  Volume: 372.875
  Hydrophobic surface: 548.638  Hydrophilic surface: 125.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01262457
ENAMINE-ZINC02631319