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IBS-ZINC04981533

 MMsINC code: MMs01910224
Type: Tautomer
Formula: C24H29N3O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(CCCN(CC)CC)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C24H29N3O4/c1-4-26(5-2)13-8-14-27-21(18-10-7-12-25-16-18)20(23(29)24(27)30)22(28)17-9-6-11-19(15-17)31-3/h6-7,9-12,15-16,21,28H,4-5,8,13-14H2,1-3H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -3.40892  SlogP: 3.3393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0867172  Sterimol/B1: 4.05756  Sterimol/B2: 4.11798  Sterimol/B3: 5.58723
  Sterimol/B4: 5.63332  Sterimol/L: 18.0144 
 
 Surface and Volume Properties
  Accessible surface: 676.621  Positive charged surface: 485.612  Negative charged surface: 191.009  Volume: 417.75
  Hydrophobic surface: 493.591  Hydrophilic surface: 183.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01910222
IBS-ZINC04981533