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PUBCHEM-ZINC06226471

 MMsINC code: MMs03621514
Type: Neutral
Formula: C18H23N3O
SMILES:   O(CCN(C)C)c1cc2c(cc1)C(NCC2)c1ncccc1
InChI:   InChI=1/C18H23N3O/c1-21(2)11-12-22-15-6-7-16-14(13-15)8-10-20-18(16)17-5-3-4-9-19-17/h3-7,9,13,18,20H,8,10-12H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -1.9202  SlogP: 2.35257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785121  Sterimol/B1: 2.89664  Sterimol/B2: 4.09261  Sterimol/B3: 4.65147
  Sterimol/B4: 6.91357  Sterimol/L: 15.5947 
 
 Surface and Volume Properties
  Accessible surface: 572.07  Positive charged surface: 455.71  Negative charged surface: 116.36  Volume: 305.875
  Hydrophobic surface: 540.138  Hydrophilic surface: 31.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03621515
PUBCHEM-ZINC06226471