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ANALYTICONDISCOVERY-ZINC05434169

 MMsINC code: MMs00038064
Type: Ionized
Formula: C21H37N3O3+2
SMILES:   O(C)c1cc(O)c(cc1)C[NH+]1CC(CC)C(CC1)CC(=O)NCC[NH+](C)C
InChI:   InChI=1/C21H35N3O3/c1-5-16-14-24(15-18-6-7-19(27-4)13-20(18)25)10-8-17(16)12-21(26)22-9-11-23(2)3/h6-7,13,16-17,25H,5,8-12,14-15H2,1-4H3,(H,22,26)/p+2/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.545 g/mol  logS: -2.19406  SlogP: -0.251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718711  Sterimol/B1: 2.34704  Sterimol/B2: 3.20001  Sterimol/B3: 5.66607
  Sterimol/B4: 9.26922  Sterimol/L: 20.3743 
 
 Surface and Volume Properties
  Accessible surface: 720.695  Positive charged surface: 608.038  Negative charged surface: 112.658  Volume: 406.25
  Hydrophobic surface: 536.428  Hydrophilic surface: 184.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00038063
ANALYTICONDISCOVERY-ZINC05434169