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AURORAFEINCHEMIE-ZINC06648507

 MMsINC code: MMs00477193
Type: Neutral
Formula: C22H29N5O3
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C22H29N5O3/c1-4-30-18-8-6-17(7-9-18)20(28)25-19(16(2)3)21(29)26-12-14-27(15-13-26)22-23-10-5-11-24-22/h5-11,16,19H,4,12-15H2,1-3H3,(H,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -4.08112  SlogP: 1.9785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727145  Sterimol/B1: 3.3907  Sterimol/B2: 4.05629  Sterimol/B3: 4.67996
  Sterimol/B4: 8.64513  Sterimol/L: 20.8132 
 
 Surface and Volume Properties
  Accessible surface: 713.444  Positive charged surface: 516.838  Negative charged surface: 196.606  Volume: 402.75
  Hydrophobic surface: 565.769  Hydrophilic surface: 147.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.