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ENAMINE-ZINC04829748

 MMsINC code: MMs01554712
Type: Neutral
Formula: C21H26N5O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)N(C1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C21H25N5O3/c1-23-19-18(20(28)24(2)21(23)29)25(14-22-19)13-17(27)26(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -4.02552  SlogP: 2.5763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196038  Sterimol/B1: 4.26479  Sterimol/B2: 5.656  Sterimol/B3: 5.96204
  Sterimol/B4: 6.27919  Sterimol/L: 15.6437 
 
 Surface and Volume Properties
  Accessible surface: 649.849  Positive charged surface: 498.58  Negative charged surface: 151.269  Volume: 382
  Hydrophobic surface: 517.578  Hydrophilic surface: 132.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01554713
ENAMINE-ZINC04829748