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PUBCHEM-ZINC06546914

 MMsINC code: MMs03790151
Type: Neutral
Formula: C19H23N3O
SMILES:   O(C)c1cc2c([nH]c(-c3ncc(cc3)C)c2CCCCN)cc1
InChI:   InChI=1/C19H23N3O/c1-13-6-8-18(21-12-13)19-15(5-3-4-10-20)16-11-14(23-2)7-9-17(16)22-19/h6-9,11-12,22H,3-5,10,20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.413 g/mol  logS: -3.1214  SlogP: 3.82829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359243  Sterimol/B1: 2.97231  Sterimol/B2: 3.14284  Sterimol/B3: 3.40999
  Sterimol/B4: 9.57428  Sterimol/L: 16.6798 
 
 Surface and Volume Properties
  Accessible surface: 598.147  Positive charged surface: 437.332  Negative charged surface: 155.406  Volume: 321.375
  Hydrophobic surface: 492.351  Hydrophilic surface: 105.796
 
 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


MMs03790152
PUBCHEM-ZINC06546914