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PUBCHEM-ZINC04030456

 MMsINC code: MMs03087767
Type: Neutral
Formula: C21H22N4O3
SMILES:   O\1c2cc(N(CC)CC)ccc2C=C(C(=O)N)/C/1=N\c1cc(ccc1)C(=O)N
InChI:   InChI=1/C21H22N4O3/c1-3-25(4-2)16-9-8-13-11-17(20(23)27)21(28-18(13)12-16)24-15-7-5-6-14(10-15)19(22)26/h5-12H,3-4H2,1-2H3,(H2,22,26)(H2,23,27)/b24-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -5.81173  SlogP: 2.623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752858  Sterimol/B1: 3.68299  Sterimol/B2: 4.62777  Sterimol/B3: 4.89337
  Sterimol/B4: 8.00965  Sterimol/L: 15.9845 
 
 Surface and Volume Properties
  Accessible surface: 643.072  Positive charged surface: 409.754  Negative charged surface: 233.318  Volume: 361.125
  Hydrophobic surface: 377.158  Hydrophilic surface: 265.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.