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ENAMINE-ZINC03417960

 MMsINC code: MMs01430154
Type: Ionized
Formula: C21H25N4O4+
SMILES:   O(C)c1ccc(OC)cc1NC(=O)C[NH+](CC=1NC(=O)c2c(N=1)cccc2)CC
InChI:   InChI=1/C21H24N4O4/c1-4-25(12-19-22-16-8-6-5-7-15(16)21(27)24-19)13-20(26)23-17-11-14(28-2)9-10-18(17)29-3/h5-11H,4,12-13H2,1-3H3,(H,23,26)(H,22,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -4.48935  SlogP: 1.0207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699947  Sterimol/B1: 2.35192  Sterimol/B2: 3.1399  Sterimol/B3: 6.35696
  Sterimol/B4: 8.84418  Sterimol/L: 17.3072 
 
 Surface and Volume Properties
  Accessible surface: 699.167  Positive charged surface: 511.151  Negative charged surface: 188.017  Volume: 384.875
  Hydrophobic surface: 550.864  Hydrophilic surface: 148.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01430153
ENAMINE-ZINC03417960