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PUBCHEM-ZINC05141680

 MMsINC code: MMs03213327
Type: Neutral
Formula: C19H25N3O3
SMILES:   O=C1NC(Cc2c3c(N(C)C1C(C)C)cccc3[nH]c2)COC(=O)C
InChI:   InChI=1/C19H25N3O3/c1-11(2)18-19(24)21-14(10-25-12(3)23)8-13-9-20-15-6-5-7-16(17(13)15)22(18)4/h5-7,9,11,14,18,20H,8,10H2,1-4H3,(H,21,24)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.10491  SlogP: 2.23267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184781  Sterimol/B1: 3.08146  Sterimol/B2: 3.69681  Sterimol/B3: 4.78132
  Sterimol/B4: 7.57818  Sterimol/L: 14.5168 
 
 Surface and Volume Properties
  Accessible surface: 554.174  Positive charged surface: 376.103  Negative charged surface: 176.393  Volume: 331.875
  Hydrophobic surface: 407.54  Hydrophilic surface: 146.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.