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PUBCHEM-ZINC06418683

 MMsINC code: MMs03719926
Type: Neutral
Formula: C20H25N3O
SMILES:   O(CC)c1cc2c([nH]c(-c3ncc(cc3)C)c2CCCCN)cc1
InChI:   InChI=1/C20H25N3O/c1-3-24-15-8-10-18-17(12-15)16(6-4-5-11-21)20(23-18)19-9-7-14(2)13-22-19/h7-10,12-13,23H,3-6,11,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -3.44861  SlogP: 4.21839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422818  Sterimol/B1: 2.91955  Sterimol/B2: 3.36599  Sterimol/B3: 5.55021
  Sterimol/B4: 6.85238  Sterimol/L: 18.1151 
 
 Surface and Volume Properties
  Accessible surface: 637.045  Positive charged surface: 451.855  Negative charged surface: 180.334  Volume: 339.125
  Hydrophobic surface: 510.071  Hydrophilic surface: 126.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03719927
PUBCHEM-ZINC06418683