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AURORAFEINCHEMIE-ZINC04089434

 MMsINC code: MMs00468402
Type: Neutral
Formula: C22H29N3O4
SMILES:   OC(=O)C1N(CCC1)C(=O)C1(CCN(CC1)C(=O)C1NCCC1)c1ccccc1
InChI:   InChI=1/C22H29N3O4/c26-19(17-8-4-12-23-17)24-14-10-22(11-15-24,16-6-2-1-3-7-16)21(29)25-13-5-9-18(25)20(27)28/h1-3,6-7,17-18,23H,4-5,8-15H2,(H,27,28)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -2.72211  SlogP: 1.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116067  Sterimol/B1: 2.35433  Sterimol/B2: 3.58259  Sterimol/B3: 4.16777
  Sterimol/B4: 10.6792  Sterimol/L: 15.8338 
 
 Surface and Volume Properties
  Accessible surface: 627.431  Positive charged surface: 446.36  Negative charged surface: 181.072  Volume: 381.875
  Hydrophobic surface: 482.013  Hydrophilic surface: 145.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.