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NCID-ZINC04783208

 MMsINC code: MMs02405675
Type: Tautomer
Formula: C19H25N3
SMILES:   N(=C(/N(Cc1ccccc1)CCN(C)C)\C)/c1ccccc1
InChI:   InChI=1/C19H25N3/c1-17(20-19-12-8-5-9-13-19)22(15-14-21(2)3)16-18-10-6-4-7-11-18/h4-13H,14-16H2,1-3H3/b20-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.43 g/mol  logS: -3.2489  SlogP: 4.0667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100704  Sterimol/B1: 2.55987  Sterimol/B2: 4.4897  Sterimol/B3: 4.50893
  Sterimol/B4: 8.85949  Sterimol/L: 14.7881 
 
 Surface and Volume Properties
  Accessible surface: 576.099  Positive charged surface: 392.733  Negative charged surface: 183.366  Volume: 323.875
  Hydrophobic surface: 555.148  Hydrophilic surface: 20.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02405674
NCID-ZINC04783208