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PUBCHEM-ZINC06045269

 MMsINC code: MMs03511766
Type: Neutral
Formula: C21H22N4O4
SMILES:   O1CCN(CC1)c1ccc(cc1)C1C2C(NC=3NC(=O)NC(=O)C1=3)=CCCC2=O
InChI:   InChI=1/C21H22N4O4/c26-15-3-1-2-14-17(15)16(18-19(22-14)23-21(28)24-20(18)27)12-4-6-13(7-5-12)25-8-10-29-11-9-25/h2,4-7,16-17H,1,3,8-11H2,(H3,22,23,24,27,28)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -3.18788  SlogP: 1.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956652  Sterimol/B1: 2.40747  Sterimol/B2: 4.81344  Sterimol/B3: 5.35811
  Sterimol/B4: 7.72671  Sterimol/L: 15.6687 
 
 Surface and Volume Properties
  Accessible surface: 602.485  Positive charged surface: 433.366  Negative charged surface: 169.119  Volume: 352.625
  Hydrophobic surface: 372.905  Hydrophilic surface: 229.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.