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PUBCHEM-ZINC01019545

 MMsINC code: MMs02758586
Type: Neutral
Formula: C17H24N2O3
SMILES:   OC(=O)CCC(=O)N1CC(N(C(C1)C)c1ccc(cc1)C)C
InChI:   InChI=1/C17H24N2O3/c1-12-4-6-15(7-5-12)19-13(2)10-18(11-14(19)3)16(20)8-9-17(21)22/h4-7,13-14H,8-11H2,1-3H3,(H,21,22)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.41573  SlogP: 2.28542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841946  Sterimol/B1: 2.96123  Sterimol/B2: 3.16087  Sterimol/B3: 4.7691
  Sterimol/B4: 6.05836  Sterimol/L: 17.541 
 
 Surface and Volume Properties
  Accessible surface: 563.555  Positive charged surface: 382.567  Negative charged surface: 180.989  Volume: 308.25
  Hydrophobic surface: 395.406  Hydrophilic surface: 168.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02758587
PUBCHEM-ZINC01019545