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CHEMDIV-ZINC04570915

 MMsINC code: MMs00938027
Type: Neutral
Formula: C26H34N2O
SMILES:   O=C(NC1CCCCC1)C(N1CCC(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C26H34N2O/c29-26(27-24-14-8-3-9-15-24)25(23-12-6-2-7-13-23)28-18-16-22(17-19-28)20-21-10-4-1-5-11-21/h1-2,4-7,10-13,22,24-25H,3,8-9,14-20H2,(H,27,29)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.571 g/mol  logS: -5.67157  SlogP: 5.22677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656532  Sterimol/B1: 3.45437  Sterimol/B2: 4.37012  Sterimol/B3: 4.89198
  Sterimol/B4: 6.74546  Sterimol/L: 19.735 
 
 Surface and Volume Properties
  Accessible surface: 710.152  Positive charged surface: 499.796  Negative charged surface: 210.357  Volume: 417.625
  Hydrophobic surface: 689.71  Hydrophilic surface: 20.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00938028
CHEMDIV-ZINC04570915