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IBS-ZINC05157054

 MMsINC code: MMs01925493
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C)c1ccc(cc1)C1N(CCC2(O)C1CCCC2)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C25H32N2O3/c1-18-6-10-20(11-7-18)26-23(28)17-27-16-15-25(29)14-4-3-5-22(25)24(27)19-8-12-21(30-2)13-9-19/h6-13,22,24,29H,3-5,14-17H2,1-2H3,(H,26,28)/t22-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=259.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -5.27083  SlogP: 4.40592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763325  Sterimol/B1: 3.59314  Sterimol/B2: 4.4352  Sterimol/B3: 4.58136
  Sterimol/B4: 8.30779  Sterimol/L: 17.7239 
 
 Surface and Volume Properties
  Accessible surface: 683.61  Positive charged surface: 503.157  Negative charged surface: 180.453  Volume: 403.75
  Hydrophobic surface: 616.789  Hydrophilic surface: 66.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01925494
IBS-ZINC05157054