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IBS-ZINC04043633

 MMsINC code: MMs01877417
Type: Neutral
Formula: C25H35NO3
SMILES:   O(C(C)C)c1ccc(cc1)CN(C(=O)C)CCC(C(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C25H35NO3/c1-18(2)25(22-9-13-23(28-6)14-10-22)15-16-26(20(5)27)17-21-7-11-24(12-8-21)29-19(3)4/h7-14,18-19,25H,15-17H2,1-6H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.559 g/mol  logS: -5.76436  SlogP: 5.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715629  Sterimol/B1: 3.41378  Sterimol/B2: 4.07799  Sterimol/B3: 4.11849
  Sterimol/B4: 10.7486  Sterimol/L: 18.5647 
 
 Surface and Volume Properties
  Accessible surface: 719.159  Positive charged surface: 499.003  Negative charged surface: 220.156  Volume: 426.125
  Hydrophobic surface: 590.614  Hydrophilic surface: 128.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.