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IFLAB-ZINC04315302

 MMsINC code: MMs02039402
Type: Ionized
Formula: C21H25N4O2+
SMILES:   O(C)c1ccc(NC(=O)C[NH+]2CC(CCC2)c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C21H24N4O2/c1-27-17-10-8-16(9-11-17)22-20(26)14-25-12-4-5-15(13-25)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,22,26)(H,23,24)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -4.01868  SlogP: 1.9725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323982  Sterimol/B1: 2.93451  Sterimol/B2: 3.89312  Sterimol/B3: 4.2078
  Sterimol/B4: 5.31627  Sterimol/L: 22.9607 
 
 Surface and Volume Properties
  Accessible surface: 676.136  Positive charged surface: 478.451  Negative charged surface: 197.684  Volume: 365.25
  Hydrophobic surface: 574.117  Hydrophilic surface: 102.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02039401
IFLAB-ZINC04315302