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VITASM-ZINC04699936

 MMsINC code: MMs03958082
Type: Neutral
Formula: C18H21N3O3
SMILES:   o1c2c(nc1C1CCN(CC1)C1CC(=O)N(CC)C1=O)cccc2
InChI:   InChI=1/C18H21N3O3/c1-2-21-16(22)11-14(18(21)23)20-9-7-12(8-10-20)17-19-13-5-3-4-6-15(13)24-17/h3-6,12,14H,2,7-11H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -3.01843  SlogP: 2.1546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636547  Sterimol/B1: 2.74789  Sterimol/B2: 3.21855  Sterimol/B3: 4.54761
  Sterimol/B4: 5.27865  Sterimol/L: 18.7063 
 
 Surface and Volume Properties
  Accessible surface: 582.589  Positive charged surface: 390.81  Negative charged surface: 191.779  Volume: 311.5
  Hydrophobic surface: 459.09  Hydrophilic surface: 123.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03958083
VITASM-ZINC04699936