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CHEMDIV-ZINC06900887

 MMsINC code: MMs01058990
Type: Neutral
Formula: C20H25N5O
SMILES:   O=C(NCCN(C)C)Cc1ccc(-n2c3ncccc3nc2CC)cc1
InChI:   InChI=1/C20H25N5O/c1-4-18-23-17-6-5-11-22-20(17)25(18)16-9-7-15(8-10-16)14-19(26)21-12-13-24(2)3/h5-11H,4,12-14H2,1-3H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -3.80092  SlogP: 2.20314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385172  Sterimol/B1: 2.55175  Sterimol/B2: 3.41065  Sterimol/B3: 4.00992
  Sterimol/B4: 9.04862  Sterimol/L: 19.5282 
 
 Surface and Volume Properties
  Accessible surface: 672.007  Positive charged surface: 521.192  Negative charged surface: 150.815  Volume: 358.125
  Hydrophobic surface: 569.178  Hydrophilic surface: 102.829
 
 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


MMs01058991
CHEMDIV-ZINC06900887