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ENAMINE-ZINC02631321

 MMsINC code: MMs01262462
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2523 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: 0.036783  Sterimol/B1: 2.21348  Sterimol/B2: 3.41642  Sterimol/B3: 3.92648
  Sterimol/B4: 6.66196  Sterimol/L: 20.4317 
 
 Surface and Volume Properties
  Accessible surface: 674.214  Positive charged surface: 500.579  Negative charged surface: 173.634  Volume: 372.25
  Hydrophobic surface: 549.799  Hydrophilic surface: 124.415
 
 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:


MMs01262461
ENAMINE-ZINC02631321