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PUBCHEM-ZINC03616279

 MMsINC code: MMs03023155
Type: Neutral
Formula: C18H23N3O2
SMILES:   O(C(=O)c1cccnc1Nc1ccccc1)CCN(CC)CC
InChI:   InChI=1/C18H23N3O2/c1-3-21(4-2)13-14-23-18(22)16-11-8-12-19-17(16)20-15-9-6-5-7-10-15/h5-12H,3-4,13-14H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -2.99236  SlogP: 3.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652488  Sterimol/B1: 1.969  Sterimol/B2: 2.88965  Sterimol/B3: 6.03497
  Sterimol/B4: 7.30503  Sterimol/L: 16.8996 
 
 Surface and Volume Properties
  Accessible surface: 599.291  Positive charged surface: 417.084  Negative charged surface: 182.207  Volume: 320.375
  Hydrophobic surface: 510.65  Hydrophilic surface: 88.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03023156
PUBCHEM-ZINC03616279