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CHEMBLOCK-ZINC04571379

 MMsINC code: MMs00557331
Type: Neutral
Formula: C21H26N4O3
SMILES:   O=C(Nc1ccc(cc1)C(C)C)CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C21H26N4O3/c1-16(2)17-3-5-18(6-4-17)22-21(26)15-23-11-13-24(14-12-23)19-7-9-20(10-8-19)25(27)28/h3-10,16H,11-15H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -5.65004  SlogP: 3.4789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384494  Sterimol/B1: 2.52152  Sterimol/B2: 4.45053  Sterimol/B3: 4.45228
  Sterimol/B4: 5.20791  Sterimol/L: 21.5647 
 
 Surface and Volume Properties
  Accessible surface: 672.984  Positive charged surface: 428.306  Negative charged surface: 244.678  Volume: 370
  Hydrophobic surface: 502.608  Hydrophilic surface: 170.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00557332
CHEMBLOCK-ZINC04571379