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ENAMINE-ZINC01446764

 MMsINC code: MMs01240024
Type: Neutral
Formula: C20H20N4O5
SMILES:   o1c(ccc1\C=C(\C(=O)NCCN1CCOCC1)/C#N)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C20H20N4O5/c21-14-16(20(25)22-6-7-23-8-10-28-11-9-23)13-18-4-5-19(29-18)15-2-1-3-17(12-15)24(26)27/h1-5,12-13H,6-11H2,(H,22,25)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.403 g/mol  logS: -5.55014  SlogP: 2.21018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128496  Sterimol/B1: 3.07488  Sterimol/B2: 3.16605  Sterimol/B3: 5.7609
  Sterimol/B4: 6.30286  Sterimol/L: 20.4057 
 
 Surface and Volume Properties
  Accessible surface: 671.464  Positive charged surface: 407.247  Negative charged surface: 264.217  Volume: 362.125
  Hydrophobic surface: 484.566  Hydrophilic surface: 186.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01240025
ENAMINE-ZINC01446764