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ASINEX-ZINC04911590

 MMsINC code: MMs00403858
Type: Neutral
Formula: C20H23N7O2
SMILES:   O=C1N(Cc2ccccc2)C(=O)N(c2nc(n(c12)C)NCCCn1ccnc1)C
InChI:   InChI=1/C20H23N7O2/c1-24-16-17(23-19(24)22-9-6-11-26-12-10-21-14-26)25(2)20(29)27(18(16)28)13-15-7-4-3-5-8-15/h3-5,7-8,10,12,14H,6,9,11,13H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.67405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.451 g/mol  logS: -3.34877  SlogP: 3.223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599907  Sterimol/B1: 2.10966  Sterimol/B2: 2.3501  Sterimol/B3: 5.83917
  Sterimol/B4: 7.98939  Sterimol/L: 19.9755 
 
 Surface and Volume Properties
  Accessible surface: 681.863  Positive charged surface: 522.353  Negative charged surface: 159.51  Volume: 377.125
  Hydrophobic surface: 546.514  Hydrophilic surface: 135.349
 
 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: no related molecules available.