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CHEMDIV-ZINC06797285

 MMsINC code: MMs01025785
Type: Neutral
Formula: C20H27N5O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCCN(CCCC)CC
InChI:   InChI=1/C20H27N5O2/c1-3-5-12-23(4-2)14-11-21-18(26)15-25-19-16(8-6-10-22-19)24-13-7-9-17(24)20(25)27/h6-10,13H,3-5,11-12,14-15H2,1-2H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.469 g/mol  logS: -2.41238  SlogP: 2.0707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669086  Sterimol/B1: 2.51911  Sterimol/B2: 2.64098  Sterimol/B3: 5.59959
  Sterimol/B4: 8.00568  Sterimol/L: 18.1052 
 
 Surface and Volume Properties
  Accessible surface: 686.521  Positive charged surface: 473.192  Negative charged surface: 213.329  Volume: 371.75
  Hydrophobic surface: 523.289  Hydrophilic surface: 163.232
 
 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


MMs01025786
CHEMDIV-ZINC06797285