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PUBCHEM-ZINC05549517

 MMsINC code: MMs03304158
Type: Neutral
Formula: C21H26N4
SMILES:   [nH]1c2c(CCN(CCCN(C)C)C2c2cccnc2)c2c1cccc2
InChI:   InChI=1/C21H26N4/c1-24(2)12-6-13-25-14-10-18-17-8-3-4-9-19(17)23-20(18)21(25)16-7-5-11-22-15-16/h3-5,7-9,11,15,21,23H,6,10,12-14H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -2.49244  SlogP: 3.55757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537459  Sterimol/B1: 3.23604  Sterimol/B2: 3.83444  Sterimol/B3: 4.8339
  Sterimol/B4: 7.03037  Sterimol/L: 17.5862 
 
 Surface and Volume Properties
  Accessible surface: 616.026  Positive charged surface: 477.404  Negative charged surface: 132.749  Volume: 349.375
  Hydrophobic surface: 581.283  Hydrophilic surface: 34.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03304159
PUBCHEM-ZINC05549517