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ENAMINE-ZINC05602841

 MMsINC code: MMs01626565
Type: Neutral
Formula: C26H35NO2
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)CN1CC2(CC(CC1C2)(C)C)C
InChI:   InChI=1/C26H35NO2/c1-25(2)14-22-15-26(3,18-25)19-27(22)16-23(28)17-29-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-24,28H,14-19H2,1-3H3/t22-,23+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.571 g/mol  logS: -5.37763  SlogP: 5.1496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121383  Sterimol/B1: 2.23565  Sterimol/B2: 5.50898  Sterimol/B3: 6.04501
  Sterimol/B4: 6.74292  Sterimol/L: 16.2814 
 
 Surface and Volume Properties
  Accessible surface: 706.865  Positive charged surface: 476.205  Negative charged surface: 230.66  Volume: 419.625
  Hydrophobic surface: 628.353  Hydrophilic surface: 78.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01626566
ENAMINE-ZINC05602841