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AURORAFEINCHEMIE-ZINC04061885

 MMsINC code: MMs00464906
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCCCCC)C1=O)C
InChI:   InChI=1/C22H29N3O3/c1-4-5-6-7-11-24-14-19(26)25-12-10-16-17-13-15(28-3)8-9-18(17)23-20(16)22(25,2)21(24)27/h8-9,13,23H,4-7,10-12,14H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -4.71936  SlogP: 3.51037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490807  Sterimol/B1: 3.15448  Sterimol/B2: 3.5833  Sterimol/B3: 4.29433
  Sterimol/B4: 7.5865  Sterimol/L: 21.2061 
 
 Surface and Volume Properties
  Accessible surface: 669.776  Positive charged surface: 498.675  Negative charged surface: 165.968  Volume: 381.25
  Hydrophobic surface: 550.447  Hydrophilic surface: 119.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.