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CHEMDIV-ZINC06900738

 MMsINC code: MMs01058927
Type: Neutral
Formula: C23H23N5O
SMILES:   O=C(NCCN(C)C)c1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1
InChI:   InChI=1/C23H23N5O/c1-27(2)16-15-25-23(29)18-10-12-19(13-11-18)28-21(17-7-4-3-5-8-17)26-20-9-6-14-24-22(20)28/h3-14H,15-16H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.471 g/mol  logS: -6.23105  SlogP: 3.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495402  Sterimol/B1: 2.47834  Sterimol/B2: 5.40592  Sterimol/B3: 6.21819
  Sterimol/B4: 7.12842  Sterimol/L: 19.0653 
 
 Surface and Volume Properties
  Accessible surface: 687.144  Positive charged surface: 478.093  Negative charged surface: 209.051  Volume: 380.5
  Hydrophobic surface: 611.417  Hydrophilic surface: 75.727
 
 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


MMs01058928
CHEMDIV-ZINC06900738