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PUBCHEM-ZINC05980522

 MMsINC code: MMs03475813
Type: Neutral
Formula: C19H21N3O
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1nc(ccc1)C
InChI:   InChI=1/C19H21N3O/c1-3-23-13-7-8-16-15(11-13)14-9-10-20-19(18(14)22-16)17-6-4-5-12(2)21-17/h4-8,11,19-20,22H,3,9-10H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -3.10573  SlogP: 3.60059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457831  Sterimol/B1: 3.07745  Sterimol/B2: 3.88364  Sterimol/B3: 5.03555
  Sterimol/B4: 6.41155  Sterimol/L: 16.5874 
 
 Surface and Volume Properties
  Accessible surface: 579.106  Positive charged surface: 395.259  Negative charged surface: 177.869  Volume: 310.75
  Hydrophobic surface: 517.501  Hydrophilic surface: 61.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03475814
PUBCHEM-ZINC05980522