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PUBCHEM-ZINC06187922

 MMsINC code: MMs03589142
Type: Ionized
Formula: C21H29N4O3+
SMILES:   OC=1N(c2ccc(cc2)C)C(=O)NC(=O)C=1/C(=N/CCC[NH+]1CCCCC1)/C
InChI:   InChI=1/C21H28N4O3/c1-15-7-9-17(10-8-15)25-20(27)18(19(26)23-21(25)28)16(2)22-11-6-14-24-12-4-3-5-13-24/h7-10,27H,3-6,11-14H2,1-2H3,(H,23,26,28)/p+1/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -3.84062  SlogP: 1.74062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774936  Sterimol/B1: 2.37313  Sterimol/B2: 3.66027  Sterimol/B3: 4.81203
  Sterimol/B4: 10.3533  Sterimol/L: 18.3867 
 
 Surface and Volume Properties
  Accessible surface: 692.241  Positive charged surface: 490.42  Negative charged surface: 201.822  Volume: 385.125
  Hydrophobic surface: 537.809  Hydrophilic surface: 154.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03589139
PUBCHEM-ZINC06187922