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CHEMDIV-ZINC04952118

 MMsINC code: MMs00972447
Type: Ionized
Formula: C21H28N5O3+
SMILES:   O1C(C[NH+](CC1C)Cc1nc2N(C)C(=O)NC(=O)c2n1CCc1ccccc1)C
InChI:   InChI=1/C21H27N5O3/c1-14-11-25(12-15(2)29-14)13-17-22-19-18(20(27)23-21(28)24(19)3)26(17)10-9-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,23,27,28)/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -3.24847  SlogP: 1.15027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828112  Sterimol/B1: 2.35229  Sterimol/B2: 2.51016  Sterimol/B3: 5.20106
  Sterimol/B4: 11.6013  Sterimol/L: 15.8255 
 
 Surface and Volume Properties
  Accessible surface: 667.231  Positive charged surface: 471.419  Negative charged surface: 195.812  Volume: 389.875
  Hydrophobic surface: 484.59  Hydrophilic surface: 182.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00972446
CHEMDIV-ZINC04952118