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PUBCHEM-ZINC06064792

 MMsINC code: MMs03519184
Type: Neutral
Formula: C21H28N5O4+
SMILES:   O(CC(O)CN1C2=C(NC1=[N+]1CCCCC1)N(C)C(=O)NC2=O)c1ccc(cc1)C
InChI:   InChI=1/C21H27N5O4/c1-14-6-8-16(9-7-14)30-13-15(27)12-26-17-18(24(2)21(29)23-19(17)28)22-20(26)25-10-4-3-5-11-25/h6-9,15,27H,3-5,10-13H2,1-2H3,(H,23,28,29)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -3.61865  SlogP: 0.54302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629473  Sterimol/B1: 3.29356  Sterimol/B2: 4.21742  Sterimol/B3: 6.52975
  Sterimol/B4: 6.9372  Sterimol/L: 18.323 
 
 Surface and Volume Properties
  Accessible surface: 683.323  Positive charged surface: 491.913  Negative charged surface: 191.41  Volume: 389.375
  Hydrophobic surface: 519.466  Hydrophilic surface: 163.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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.