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PUBCHEM-ZINC05807605

 MMsINC code: MMs03393781
Type: Neutral
Formula: C25H36N2O3
SMILES:   O(C)c1cc2CCC3C4CC(=O)N(CCN(CC)CC)C(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C25H36N2O3/c1-5-26(6-2)13-14-27-23(28)16-22-21-9-7-17-15-18(30-4)8-10-19(17)20(21)11-12-25(22,3)24(27)29/h8,10,15,20-22H,5-7,9,11-14,16H2,1-4H3/t20-,21-,22-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.574 g/mol  logS: -4.99799  SlogP: 3.85817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772048  Sterimol/B1: 2.44307  Sterimol/B2: 2.49859  Sterimol/B3: 6.30307
  Sterimol/B4: 6.76736  Sterimol/L: 20.8759 
 
 Surface and Volume Properties
  Accessible surface: 693.827  Positive charged surface: 508.904  Negative charged surface: 184.923  Volume: 419.125
  Hydrophobic surface: 572.413  Hydrophilic surface: 121.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03393782
PUBCHEM-ZINC05807605