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ASINEX-ZINC02750833

 MMsINC code: MMs00277481
Type: Neutral
Formula: C21H25N3O6
SMILES:   O(C)c1c(OC)cc(cc1OC)CN1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C21H25N3O6/c1-28-18-12-15(13-19(29-2)20(18)30-3)14-22-8-10-23(11-9-22)21(25)16-4-6-17(7-5-16)24(26)27/h4-7,12-13H,8-11,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.446 g/mol  logS: -4.18102  SlogP: 2.845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391311  Sterimol/B1: 2.39406  Sterimol/B2: 3.42447  Sterimol/B3: 3.84218
  Sterimol/B4: 9.42166  Sterimol/L: 20.8107 
 
 Surface and Volume Properties
  Accessible surface: 687.13  Positive charged surface: 494.594  Negative charged surface: 192.535  Volume: 383.125
  Hydrophobic surface: 546.062  Hydrophilic surface: 141.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00277482
ASINEX-ZINC02750833