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CHEMDIV-ZINC02464951

 MMsINC code: MMs00877933
Type: Tautomer
Formula: C20H25N3
SMILES:   n1c2cc(NCc3ccc(cc3)CC)ccc2n(c1)C(C)(C)C
InChI:   InChI=1/C20H25N3/c1-5-15-6-8-16(9-7-15)13-21-17-10-11-19-18(12-17)22-14-23(19)20(2,3)4/h6-12,14,21H,5,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.441 g/mol  logS: -5.23372  SlogP: 5.54367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377959  Sterimol/B1: 2.7085  Sterimol/B2: 3.62383  Sterimol/B3: 3.62569
  Sterimol/B4: 5.10568  Sterimol/L: 20.0284 
 
 Surface and Volume Properties
  Accessible surface: 606.097  Positive charged surface: 397.561  Negative charged surface: 208.536  Volume: 334.125
  Hydrophobic surface: 485.193  Hydrophilic surface: 120.904
 
 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:


MMs00877932
CHEMDIV-ZINC02464951