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ENAMINE-ZINC05415817

 MMsINC code: MMs01610511
Type: Neutral
Formula: C24H29NO3
SMILES:   O(C(=O)CC(c1ccccc1)c1ccccc1)CC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C24H29NO3/c1-18-10-9-11-19(2)25(18)23(26)17-28-24(27)16-22(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-8,12-15,18-19,22H,9-11,16-17H2,1-2H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.5 g/mol  logS: -4.82761  SlogP: 4.5413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0933225  Sterimol/B1: 2.13379  Sterimol/B2: 4.72648  Sterimol/B3: 5.97418
  Sterimol/B4: 6.91056  Sterimol/L: 17.9422 
 
 Surface and Volume Properties
  Accessible surface: 679.567  Positive charged surface: 440.22  Negative charged surface: 239.346  Volume: 388.875
  Hydrophobic surface: 596.381  Hydrophilic surface: 83.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.