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ENAMINE-ZINC04190134

 MMsINC code: MMs01532628
Type: Neutral
Formula: C26H39N3O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(N1CCN(CC1)CCO)c1ccncc1)C(C)(C)C
InChI:   InChI=1/C26H39N3O2/c1-25(2,3)21-17-20(18-22(24(21)31)26(4,5)6)23(19-7-9-27-10-8-19)29-13-11-28(12-14-29)15-16-30/h7-10,17-18,23,30-31H,11-16H2,1-6H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.617 g/mol  logS: -4.66059  SlogP: 4.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3302  Sterimol/B1: 2.18072  Sterimol/B2: 6.0504  Sterimol/B3: 7.1078
  Sterimol/B4: 8.37856  Sterimol/L: 15.503 
 
 Surface and Volume Properties
  Accessible surface: 724.904  Positive charged surface: 564.115  Negative charged surface: 160.788  Volume: 449.375
  Hydrophobic surface: 542.194  Hydrophilic surface: 182.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01532629
ENAMINE-ZINC04190134