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PUBCHEM-ZINC05419931

 MMsINC code: MMs03263542
Type: Neutral
Formula: C18H22Cl2N4O3
SMILES:   ClCCN(CCCl)c1cc(ccc1C)C(=O)NC(Cc1[nH]cnc1)C(O)=O
InChI:   InChI=1/C18H22Cl2N4O3/c1-12-2-3-13(8-16(12)24(6-4-19)7-5-20)17(25)23-15(18(26)27)9-14-10-21-11-22-14/h2-3,8,10-11,15H,4-7,9H2,1H3,(H,21,22)(H,23,25)(H,26,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.305 g/mol  logS: -3.7318  SlogP: 2.42779  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14126  Sterimol/B1: 2.57119  Sterimol/B2: 4.62435  Sterimol/B3: 6.63543
  Sterimol/B4: 6.90684  Sterimol/L: 14.5421 
 
 Surface and Volume Properties
  Accessible surface: 659.108  Positive charged surface: 378.778  Negative charged surface: 280.33  Volume: 370.625
  Hydrophobic surface: 342.703  Hydrophilic surface: 316.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.