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CHEMDIV-ZINC04661305

 MMsINC code: MMs00940323
Type: Ionized
Formula: C21H31N2O5+
SMILES:   O1CCCC1C[NH2+]CC(O)COc1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C21H30N2O5/c1-4-26-21(25)20-14(2)23(3)19-8-7-16(10-18(19)20)28-13-15(24)11-22-12-17-6-5-9-27-17/h7-8,10,15,17,22,24H,4-6,9,11-13H2,1-3H3/p+1/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.488 g/mol  logS: -2.87653  SlogP: 1.50472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246647  Sterimol/B1: 2.46186  Sterimol/B2: 2.5366  Sterimol/B3: 4.92882
  Sterimol/B4: 9.52995  Sterimol/L: 20.7736 
 
 Surface and Volume Properties
  Accessible surface: 722.679  Positive charged surface: 565.622  Negative charged surface: 151.822  Volume: 392.25
  Hydrophobic surface: 600.243  Hydrophilic surface: 122.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00940322
CHEMDIV-ZINC04661305