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CHEMDIV-ZINC06910963

 MMsINC code: MMs01059850
Type: Neutral
Formula: C18H25N3O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc2c(n(C)c(C)c2C)cc1
InChI:   InChI=1/C18H25N3O2/c1-13-14(2)20(3)17-5-4-15(12-16(13)17)18(22)19-6-7-21-8-10-23-11-9-21/h4-5,12H,6-11H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.37815  SlogP: 2.21634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182646  Sterimol/B1: 1.98175  Sterimol/B2: 2.74327  Sterimol/B3: 3.5233
  Sterimol/B4: 7.1126  Sterimol/L: 18.8342 
 
 Surface and Volume Properties
  Accessible surface: 600.751  Positive charged surface: 449.904  Negative charged surface: 145.042  Volume: 323
  Hydrophobic surface: 535.219  Hydrophilic surface: 65.532
 
 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


MMs01059851
CHEMDIV-ZINC06910963