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PUBCHEM-ZINC03838972

 MMsINC code: MMs03077588
Type: Neutral
Formula: C24H25N5O4
SMILES:   O(C)c1cc(NC(=O)NC2C3N(CC2)C(=O)C(NC3=O)Cc2c3c([nH]c2)cccc3)c
cc1
InChI:   InChI=1/C24H25N5O4/c1-33-16-6-4-5-15(12-16)26-24(32)28-19-9-10-29-21(19)22(30)27-20(23(29)31)11-14-13-25-18-8-3-2-7-17(14)18/h2-8,12-13,19-21,25H,9-11H2,1H3,(H,27,30)(H2,26,28,32)/t19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.495 g/mol  logS: -4.33644  SlogP: 2.00857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316083  Sterimol/B1: 2.95987  Sterimol/B2: 3.79653  Sterimol/B3: 4.91173
  Sterimol/B4: 7.003  Sterimol/L: 23.2611 
 
 Surface and Volume Properties
  Accessible surface: 728.436  Positive charged surface: 480.626  Negative charged surface: 244.116  Volume: 413.75
  Hydrophobic surface: 534.482  Hydrophilic surface: 193.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.