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CHEMDIV-ZINC04678510

 MMsINC code: MMs00941742
Type: Tautomer
Formula: C21H25N3
SMILES:   n1cc(n(C)c1NCc1ccc(cc1)C(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H25N3/c1-15(2)18-11-7-17(8-12-18)13-22-21-23-14-20(24(21)4)19-9-5-16(3)6-10-19/h5-12,14-15H,13H2,1-4H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.452 g/mol  logS: -6.42267  SlogP: 5.75662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027669  Sterimol/B1: 3.07102  Sterimol/B2: 3.22992  Sterimol/B3: 4.03412
  Sterimol/B4: 5.63945  Sterimol/L: 20.863 
 
 Surface and Volume Properties
  Accessible surface: 631.799  Positive charged surface: 435.713  Negative charged surface: 196.086  Volume: 344.875
  Hydrophobic surface: 551.415  Hydrophilic surface: 80.384
 
 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:


MMs00941741
CHEMDIV-ZINC04678510