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ENAMINE-ZINC03171297

 MMsINC code: MMs01294292
Type: Neutral
Formula: C22H32N3O4+
SMILES:   OC(C(NC=1CC(CC(=[N+]2CCCCC2)C=1)(C)C)CO)c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C22H31N3O4/c1-22(2)13-17(12-19(14-22)24-10-4-3-5-11-24)23-20(15-26)21(27)16-6-8-18(9-7-16)25(28)29/h6-9,12,20-21,26-27H,3-5,10-11,13-15H2,1-2H3/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.27668  SlogP: 3.0155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32983  Sterimol/B1: 2.39325  Sterimol/B2: 3.8644  Sterimol/B3: 7.76472
  Sterimol/B4: 9.31412  Sterimol/L: 14.0038 
 
 Surface and Volume Properties
  Accessible surface: 670.002  Positive charged surface: 448.79  Negative charged surface: 221.212  Volume: 395.375
  Hydrophobic surface: 478.697  Hydrophilic surface: 191.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: no related molecules available.