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ENAMINE-ZINC03449403

 MMsINC code: MMs01449493
Type: Neutral
Formula: C24H29N4O3+
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C[NH+](CC(=O)c2c3c([nH]c2C)cccc3)C)cc1
InChI:   InChI=1/C24H28N4O3/c1-17-24(20-5-3-4-6-21(20)25-17)22(29)15-27(2)16-23(30)26-18-7-9-19(10-8-18)28-11-13-31-14-12-28/h3-10,25H,11-16H2,1-2H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.3819  SlogP: 1.64902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208066  Sterimol/B1: 2.13437  Sterimol/B2: 3.14007  Sterimol/B3: 4.66344
  Sterimol/B4: 8.38731  Sterimol/L: 22.9841 
 
 Surface and Volume Properties
  Accessible surface: 741.503  Positive charged surface: 517.745  Negative charged surface: 217.243  Volume: 420.5
  Hydrophobic surface: 599.883  Hydrophilic surface: 141.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01449494
ENAMINE-ZINC03449403