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PUBCHEM-ZINC05644103

 MMsINC code: MMs03333161
Type: Neutral
Formula: C21H26N4
SMILES:   n1c(nc2c(cccc2)c1N(Cc1ccccc1)CC)CCN(C)C
InChI:   InChI=1/C21H26N4/c1-4-25(16-17-10-6-5-7-11-17)21-18-12-8-9-13-19(18)22-20(23-21)14-15-24(2)3/h5-13H,4,14-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -4.23294  SlogP: 4.02677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104219  Sterimol/B1: 2.34961  Sterimol/B2: 5.41353  Sterimol/B3: 5.93343
  Sterimol/B4: 7.48599  Sterimol/L: 16.7464 
 
 Surface and Volume Properties
  Accessible surface: 637.664  Positive charged surface: 454.719  Negative charged surface: 180.785  Volume: 357.5
  Hydrophobic surface: 584.192  Hydrophilic surface: 53.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03333162
PUBCHEM-ZINC05644103