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IFLAB-ZINC04373174

 MMsINC code: MMs02048831
Type: Neutral
Formula: C16H23N3O3
SMILES:   O=C1N(CC(NC(OCCN(C)C)=O)C1)c1ccc(cc1)C
InChI:   InChI=1/C16H23N3O3/c1-12-4-6-14(7-5-12)19-11-13(10-15(19)20)17-16(21)22-9-8-18(2)3/h4-7,13H,8-11H2,1-3H3,(H,17,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -2.13294  SlogP: 1.38812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353525  Sterimol/B1: 3.1104  Sterimol/B2: 3.62936  Sterimol/B3: 4.11982
  Sterimol/B4: 5.29593  Sterimol/L: 19.2441 
 
 Surface and Volume Properties
  Accessible surface: 595.615  Positive charged surface: 449.202  Negative charged surface: 146.413  Volume: 305.75
  Hydrophobic surface: 500.178  Hydrophilic surface: 95.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02048832
IFLAB-ZINC04373174