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NCID-ZINC05389795

 MMsINC code: MMs02458026
Type: Neutral
Formula: C19H26N4O
SMILES:   Oc1ccc(N=Nc2ccc(N(C)C)cc2)cc1CN(CC)CC
InChI:   InChI=1/C19H26N4O/c1-5-23(6-2)14-15-13-17(9-12-19(15)24)21-20-16-7-10-18(11-8-16)22(3)4/h7-13,24H,5-6,14H2,1-4H3/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -3.36901  SlogP: 4.9818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360492  Sterimol/B1: 2.15546  Sterimol/B2: 2.31094  Sterimol/B3: 5.17616
  Sterimol/B4: 7.38244  Sterimol/L: 19.7848 
 
 Surface and Volume Properties
  Accessible surface: 638.706  Positive charged surface: 464.271  Negative charged surface: 174.435  Volume: 344.875
  Hydrophobic surface: 556.697  Hydrophilic surface: 82.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02458027
NCID-ZINC05389795