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CHEMDIV-ZINC00423336

 MMsINC code: MMs00850307
Type: Tautomer
Formula: C18H21N3
SMILES:   n1c2cc(NCc3ccc(cc3)CC)ccc2n(c1)CC
InChI:   InChI=1/C18H21N3/c1-3-14-5-7-15(8-6-14)12-19-16-9-10-18-17(11-16)20-13-21(18)4-2/h5-11,13,19H,3-4,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -4.5793  SlogP: 4.76347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359489  Sterimol/B1: 2.79585  Sterimol/B2: 3.62506  Sterimol/B3: 3.68572
  Sterimol/B4: 4.84969  Sterimol/L: 18.9913 
 
 Surface and Volume Properties
  Accessible surface: 573.59  Positive charged surface: 381.522  Negative charged surface: 192.068  Volume: 297.25
  Hydrophobic surface: 479.644  Hydrophilic surface: 93.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00850306
CHEMDIV-ZINC00423336