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PUBCHEM-ZINC06187922

 MMsINC code: MMs03589140
Type: Tautomer
Formula: C21H28N4O3
SMILES:   OC=1N(c2ccc(cc2)C)C(=O)NC(=O)C=1/C(=N/CCCN1CCCCC1)/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)/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -3.86501  SlogP: 3.15772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733395  Sterimol/B1: 2.18565  Sterimol/B2: 2.7653  Sterimol/B3: 5.68821
  Sterimol/B4: 8.96942  Sterimol/L: 19.0619 
 
 Surface and Volume Properties
  Accessible surface: 681.525  Positive charged surface: 474.514  Negative charged surface: 207.011  Volume: 378.625
  Hydrophobic surface: 548.252  Hydrophilic surface: 133.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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