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AURORAFEINCHEMIE-ZINC05164615

 MMsINC code: MMs00472613
Type: Neutral
Formula: C18H21N3O3
SMILES:   o1c2c(nc(nc2NC(CC(C)C)C(O)=O)CC)c2c1cccc2
InChI:   InChI=1/C18H21N3O3/c1-4-14-20-15-11-7-5-6-8-13(11)24-16(15)17(21-14)19-12(18(22)23)9-10(2)3/h5-8,10,12H,4,9H2,1-3H3,(H,22,23)(H,19,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -5.40559  SlogP: 3.84957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153188  Sterimol/B1: 2.56453  Sterimol/B2: 2.94157  Sterimol/B3: 6.33302
  Sterimol/B4: 9.44066  Sterimol/L: 15.2028 
 
 Surface and Volume Properties
  Accessible surface: 596.607  Positive charged surface: 383.387  Negative charged surface: 207.676  Volume: 316.75
  Hydrophobic surface: 406.007  Hydrophilic surface: 190.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00472614
AURORAFEINCHEMIE-ZINC05164615