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AURORAFEINCHEMIE-ZINC00539007

 MMsINC code: MMs00447444
Type: Neutral
Formula: C18H21N3O3
SMILES:   o1c2c(nc(nc2NC(C(CC)C)C(O)=O)CC)c2c1cccc2
InChI:   InChI=1/C18H21N3O3/c1-4-10(3)14(18(22)23)21-17-16-15(19-13(5-2)20-17)11-8-6-7-9-12(11)24-16/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,19,20,21)/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -5.09214  SlogP: 3.84957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13765  Sterimol/B1: 2.57512  Sterimol/B2: 3.14711  Sterimol/B3: 5.9394
  Sterimol/B4: 9.76696  Sterimol/L: 15.1552 
 
 Surface and Volume Properties
  Accessible surface: 596.863  Positive charged surface: 381.911  Negative charged surface: 208.935  Volume: 317.75
  Hydrophobic surface: 417.838  Hydrophilic surface: 179.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00447445
AURORAFEINCHEMIE-ZINC00539007