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PUBCHEM-ZINC06444857

 MMsINC code: MMs03735873
Type: Neutral
Formula: C23H23N7O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)NCCCn1ccnc1)C
InChI:   InChI=1/C23H23N7O2/c1-28-20-19(21(31)27-23(28)32)30(14-17-8-4-7-16-6-2-3-9-18(16)17)22(26-20)25-10-5-12-29-13-11-24-15-29/h2-4,6-9,11,13,15H,5,10,12,14H2,1H3,(H,25,26)(H,27,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.484 g/mol  logS: -5.33264  SlogP: 3.6157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115469  Sterimol/B1: 2.43183  Sterimol/B2: 4.30348  Sterimol/B3: 4.59836
  Sterimol/B4: 12.8561  Sterimol/L: 15.4734 
 
 Surface and Volume Properties
  Accessible surface: 717.165  Positive charged surface: 496.24  Negative charged surface: 210.783  Volume: 404.375
  Hydrophobic surface: 534.441  Hydrophilic surface: 182.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.