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PUBCHEM-ZINC02001871

 MMsINC code: MMs02843906
Type: Neutral
Formula: C19H30N2O3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H30N2O3/c1-14(2)20-12-17(22)13-24-18-10-8-15(9-11-18)19(23)21-16-6-4-3-5-7-16/h8-11,14,16-17,20,22H,3-7,12-13H2,1-2H3,(H,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.46 g/mol  logS: -3.27135  SlogP: 2.4868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259556  Sterimol/B1: 2.22153  Sterimol/B2: 2.43421  Sterimol/B3: 4.40503
  Sterimol/B4: 7.08314  Sterimol/L: 21.4419 
 
 Surface and Volume Properties
  Accessible surface: 661.449  Positive charged surface: 474.114  Negative charged surface: 187.335  Volume: 348.25
  Hydrophobic surface: 519.034  Hydrophilic surface: 142.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02843907
PUBCHEM-ZINC02001871