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CHEMDIV-ZINC02457780

 MMsINC code: MMs00876441
Type: Ionized
Formula: C21H26ClN4O3+
SMILES:   Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCC[NH+](CC)CC)cc1
InChI:   InChI=1/C21H25ClN4O3/c1-3-25(4-2)14-13-23-19(27)21(29)17-7-5-6-8-18(17)24-20(28)26(21)16-11-9-15(22)10-12-16/h5-12,29H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,28)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -4.55666  SlogP: 1.8896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192789  Sterimol/B1: 2.49881  Sterimol/B2: 5.70468  Sterimol/B3: 6.81498
  Sterimol/B4: 8.74013  Sterimol/L: 13.9167 
 
 Surface and Volume Properties
  Accessible surface: 672.448  Positive charged surface: 402.023  Negative charged surface: 270.426  Volume: 397.375
  Hydrophobic surface: 512.836  Hydrophilic surface: 159.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00876440
CHEMDIV-ZINC02457780