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IFLAB-ZINC05257708

 MMsINC code: MMs02086775
Type: Neutral
Formula: C15H23N3O3
SMILES:   OC(=O)C(NCCCN)CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C15H23N3O3/c1-2-11-4-6-12(7-5-11)18-14(19)10-13(15(20)21)17-9-3-8-16/h4-7,13,17H,2-3,8-10,16H2,1H3,(H,18,19)(H,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.367 g/mol  logS: -2.11394  SlogP: 0.96917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328021  Sterimol/B1: 2.20233  Sterimol/B2: 3.52122  Sterimol/B3: 4.45872
  Sterimol/B4: 7.27929  Sterimol/L: 15.7041 
 
 Surface and Volume Properties
  Accessible surface: 581.998  Positive charged surface: 415.503  Negative charged surface: 166.495  Volume: 293.875
  Hydrophobic surface: 361.355  Hydrophilic surface: 220.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02086776
IFLAB-ZINC05257708