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PUBCHEM-ZINC01019570

 MMsINC code: MMs02758609
Type: Neutral
Formula: C21H30N2O3
SMILES:   OC(=O)C1CCCCC1C(=O)N1CCN(CC1)c1ccc(cc1)CCC
InChI:   InChI=1/C21H30N2O3/c1-2-5-16-8-10-17(11-9-16)22-12-14-23(15-13-22)20(24)18-6-3-4-7-19(18)21(25)26/h8-11,18-19H,2-7,12-15H2,1H3,(H,25,26)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -4.12369  SlogP: 3.17867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652708  Sterimol/B1: 2.60297  Sterimol/B2: 4.75068  Sterimol/B3: 5.08166
  Sterimol/B4: 5.18565  Sterimol/L: 18.8452 
 
 Surface and Volume Properties
  Accessible surface: 628.252  Positive charged surface: 463.578  Negative charged surface: 164.674  Volume: 359
  Hydrophobic surface: 503.653  Hydrophilic surface: 124.599
 
 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


MMs02758610
PUBCHEM-ZINC01019570