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ANALYTICONDISCOVERY-ZINC05433894

 MMsINC code: MMs00037770
Type: Neutral
Formula: C22H28N4O3
SMILES:   O1C2C(OCC2NC(=O)c2ccc(cc2)C)C(Nc2nc(ccn2)C(C)(C)C)C1
InChI:   InChI=1/C22H28N4O3/c1-13-5-7-14(8-6-13)20(27)24-15-11-28-19-16(12-29-18(15)19)25-21-23-10-9-17(26-21)22(2,3)4/h5-10,15-16,18-19H,11-12H2,1-4H3,(H,24,27)(H,23,25,26)/t15-,16-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -4.60199  SlogP: 2.45922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274556  Sterimol/B1: 2.53136  Sterimol/B2: 3.54034  Sterimol/B3: 3.88899
  Sterimol/B4: 7.05276  Sterimol/L: 21.67 
 
 Surface and Volume Properties
  Accessible surface: 710.369  Positive charged surface: 504.059  Negative charged surface: 206.311  Volume: 392.25
  Hydrophobic surface: 561.314  Hydrophilic surface: 149.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.