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CHEMDIV-ZINC04961923

 MMsINC code: MMs00974788
Type: Neutral
Formula: C23H24N4O4
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC(=O)C)cc2N1CCN(CC1)C
InChI:   InChI=1/C23H24N4O4/c1-14(28)30-12-7-24-17-13-18(27-10-8-26(2)9-11-27)21-20-19(17)22(29)15-5-3-4-6-16(15)23(20)31-25-21/h3-6,13,24H,7-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.88653  SlogP: 2.766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652974  Sterimol/B1: 2.4101  Sterimol/B2: 2.55762  Sterimol/B3: 4.77084
  Sterimol/B4: 12.6299  Sterimol/L: 16.9292 
 
 Surface and Volume Properties
  Accessible surface: 690.041  Positive charged surface: 489.173  Negative charged surface: 195.598  Volume: 389.75
  Hydrophobic surface: 562.485  Hydrophilic surface: 127.556
 
 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


MMs00974789
CHEMDIV-ZINC04961923