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IBS-ZINC04755996

 MMsINC code: MMs01891877
Type: Neutral
Formula: C22H23N3O5
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CCN(C)C)C1=O)c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C22H23N3O5/c1-14-4-6-16(7-5-14)20(26)18-19(15-8-10-17(11-9-15)25(29)30)24(13-12-23(2)3)22(28)21(18)27/h4-11,18-19H,12-13H2,1-3H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.92298  SlogP: 2.51182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106673  Sterimol/B1: 2.89764  Sterimol/B2: 4.80404  Sterimol/B3: 6.10616
  Sterimol/B4: 6.11106  Sterimol/L: 16.7571 
 
 Surface and Volume Properties
  Accessible surface: 626.745  Positive charged surface: 382.004  Negative charged surface: 244.741  Volume: 378
  Hydrophobic surface: 440.562  Hydrophilic surface: 186.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01891878
IBS-ZINC04755996