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IBS-ZINC02227084

 MMsINC code: MMs01808908
Type: Neutral
Formula: C25H23N5O5
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc2nc(n(c2cc1)C)CCNC(=O)c1
ccccc1
InChI:   InChI=1/C25H23N5O5/c1-29-20-10-9-18(27-25(32)17-8-11-22(35-2)21(14-17)30(33)34)15-19(20)28-23(29)12-13-26-24(31)16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,26,31)(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.489 g/mol  logS: -6.31651  SlogP: 4.07407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159036  Sterimol/B1: 2.34245  Sterimol/B2: 2.93726  Sterimol/B3: 4.22321
  Sterimol/B4: 7.66458  Sterimol/L: 25.7917 
 
 Surface and Volume Properties
  Accessible surface: 782.405  Positive charged surface: 466.04  Negative charged surface: 316.364  Volume: 432.625
  Hydrophobic surface: 598.512  Hydrophilic surface: 183.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.