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KEYORGANICS-ZINC04106964

 MMsINC code: MMs02123690
Type: Neutral
Formula: C18H21N3O2
SMILES:   O=C(Nc1cc(ccc1)CNCc1cc(NC(=O)C)ccc1)C
InChI:   InChI=1/C18H21N3O2/c1-13(22)20-17-7-3-5-15(9-17)11-19-12-16-6-4-8-18(10-16)21-14(2)23/h3-10,19H,11-12H2,1-2H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -3.31218  SlogP: 3.426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062445  Sterimol/B1: 2.58547  Sterimol/B2: 3.84216  Sterimol/B3: 5.12066
  Sterimol/B4: 6.34073  Sterimol/L: 20.0252 
 
 Surface and Volume Properties
  Accessible surface: 612.351  Positive charged surface: 396.388  Negative charged surface: 215.963  Volume: 315.375
  Hydrophobic surface: 483.726  Hydrophilic surface: 128.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02123691
KEYORGANICS-ZINC04106964