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COMGENEX-ZINC04796805

 MMsINC code: MMs01162222
Type: Ionized
Formula: C21H36N3O4+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)CCN(C(=O)c1ccoc1)CCCCCC
InChI:   InChI=1/C21H35N3O4/c1-2-3-4-5-11-24(21(26)19-8-15-28-18-19)12-7-20(25)22-9-6-10-23-13-16-27-17-14-23/h8,15,18H,2-7,9-14,16-17H2,1H3,(H,22,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -3.51955  SlogP: 1.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425788  Sterimol/B1: 2.36155  Sterimol/B2: 2.83604  Sterimol/B3: 4.19961
  Sterimol/B4: 12.7806  Sterimol/L: 19.659 
 
 Surface and Volume Properties
  Accessible surface: 764.16  Positive charged surface: 575.154  Negative charged surface: 189.006  Volume: 417.125
  Hydrophobic surface: 613.432  Hydrophilic surface: 150.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01162221
COMGENEX-ZINC04796805