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ENAMINE-ZINC06852262

 MMsINC code: MMs01706813
Type: Neutral
Formula: C18H26N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)NCCN(C(C)C)C(C)C)C
InChI:   InChI=1/C18H26N4O2/c1-12(2)22(13(3)4)11-10-19-17(23)16-14-8-6-7-9-15(14)18(24)21(5)20-16/h6-9,12-13H,10-11H2,1-5H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -3.46476  SlogP: 1.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493607  Sterimol/B1: 3.88659  Sterimol/B2: 3.92142  Sterimol/B3: 4.04331
  Sterimol/B4: 6.88969  Sterimol/L: 16.7496 
 
 Surface and Volume Properties
  Accessible surface: 601.99  Positive charged surface: 417.153  Negative charged surface: 184.838  Volume: 332
  Hydrophobic surface: 440.524  Hydrophilic surface: 161.466
 
 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


MMs01706814
ENAMINE-ZINC06852262