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AURORAFEINCHEMIE-ZINC05339977

 MMsINC code: MMs00473890
Type: Neutral
Formula: C22H29N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C22H29N3O4/c1-14(2)11-19(22(28)29)24-20(26)16-9-7-15(8-10-16)12-25-13-23-18-6-4-3-5-17(18)21(25)27/h3-6,13-16,19H,7-12H2,1-2H3,(H,24,26)(H,28,29)/t15-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -4.4983  SlogP: 3.2241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751383  Sterimol/B1: 2.096  Sterimol/B2: 3.16826  Sterimol/B3: 4.26398
  Sterimol/B4: 9.30514  Sterimol/L: 18.3973 
 
 Surface and Volume Properties
  Accessible surface: 656.553  Positive charged surface: 428.32  Negative charged surface: 228.233  Volume: 387.5
  Hydrophobic surface: 451.397  Hydrophilic surface: 205.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00473891
AURORAFEINCHEMIE-ZINC05339977