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COMGENEX-ZINC04510684

 MMsINC code: MMs01143581
Type: Neutral
Formula: C17H28N2O3
SMILES:   O(C)c1cc(ccc1OC)CCN(C(=O)C(N)C(CC)C)C
InChI:   InChI=1/C17H28N2O3/c1-6-12(2)16(18)17(20)19(3)10-9-13-7-8-14(21-4)15(11-13)22-5/h7-8,11-12,16H,6,9-10,18H2,1-5H3/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -2.52458  SlogP: 2.07807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650437  Sterimol/B1: 2.17747  Sterimol/B2: 4.71321  Sterimol/B3: 4.75935
  Sterimol/B4: 5.33542  Sterimol/L: 17.8193 
 
 Surface and Volume Properties
  Accessible surface: 595.154  Positive charged surface: 462.557  Negative charged surface: 132.596  Volume: 321.625
  Hydrophobic surface: 469.845  Hydrophilic surface: 125.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01143582
COMGENEX-ZINC04510684