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AURORAFEINCHEMIE-ZINC03999761

 MMsINC code: MMs00460220
Type: Neutral
Formula: C23H32N2O2
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CN(CCc2ncccc2)C)C1=O
InChI:   InChI=1/C23H32N2O2/c1-16-7-6-10-23(2)14-21-18(13-20(16)23)19(22(26)27-21)15-25(3)12-9-17-8-4-5-11-24-17/h4-5,8,11,18-21H,1,6-7,9-10,12-15H2,2-3H3/t18-,19-,20+,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.521 g/mol  logS: -4.01018  SlogP: 3.87007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120002  Sterimol/B1: 3.85641  Sterimol/B2: 4.0351  Sterimol/B3: 4.96539
  Sterimol/B4: 5.70524  Sterimol/L: 18.2218 
 
 Surface and Volume Properties
  Accessible surface: 637.264  Positive charged surface: 459.983  Negative charged surface: 177.282  Volume: 381.125
  Hydrophobic surface: 530.057  Hydrophilic surface: 107.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00460221
AURORAFEINCHEMIE-ZINC03999761