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SIAL-ZINC04552306

MMsINC code: MMs03922527

Type: Neutral
Formula: C26H30N4O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)Cc1nc[nH]c1)C(C)
C
InChI:   InChI=1/C26H30N4O5/c1-18(2)23(25(32)34-15-19-9-5-3-6-10-19)30-24(31)22(13-21-14-27-17-28-21)29-26(33)35-16-20-11-7-4-8-12-20/h3-12,14,17-18,22-23H,13,15-16H2,1-2H3,(H,27,28)(H,29,33)(H,30,31)/t22-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=110.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.549 g/mol  logS: -5.27373  SlogP: 3.66417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530758  Sterimol/B1: 2.31216  Sterimol/B2: 4.86334  Sterimol/B3: 7.22679
  Sterimol/B4: 7.34311  Sterimol/L: 23.2791 
 
 Surface and Volume Properties
  Accessible surface: 821.32  Positive charged surface: 522.79  Negative charged surface: 298.53  Volume: 460.25
  Hydrophobic surface: 625.706  Hydrophilic surface: 195.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0

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Ions/Tautomers related molecules


MMs03922528
SIAL-ZINC04552306