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CHEMDIV-ZINC06721263

 MMsINC code: MMs01000787
Type: Tautomer
Formula: C21H25N3
SMILES:   n1c2cc(NCc3ccc(cc3)C)ccc2n(c1)C1CCCCC1
InChI:   InChI=1/C21H25N3/c1-16-7-9-17(10-8-16)14-22-18-11-12-21-20(13-18)23-15-24(21)19-5-3-2-4-6-19/h7-13,15,19,22H,2-6,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.452 g/mol  logS: -5.20801  SlogP: 5.82392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417088  Sterimol/B1: 3.45597  Sterimol/B2: 3.62314  Sterimol/B3: 3.62593
  Sterimol/B4: 4.38892  Sterimol/L: 20.289 
 
 Surface and Volume Properties
  Accessible surface: 620.124  Positive charged surface: 418.374  Negative charged surface: 201.751  Volume: 339.5
  Hydrophobic surface: 573.873  Hydrophilic surface: 46.251
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01000786
CHEMDIV-ZINC06721263