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PUBCHEM-ZINC04796591

 MMsINC code: MMs03172646
Type: Neutral
Formula: C25H39N3O2
SMILES:   O=C(N1CC2(CC(CC1C2)(C)C)C)C(NC(=O)CCCCCN)Cc1ccccc1
InChI:   InChI=1/C25H39N3O2/c1-24(2)15-20-16-25(3,17-24)18-28(20)23(30)21(14-19-10-6-4-7-11-19)27-22(29)12-8-5-9-13-26/h4,6-7,10-11,20-21H,5,8-9,12-18,26H2,1-3H3,(H,27,29)/t20-,21+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.606 g/mol  logS: -4.25095  SlogP: 3.66017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842854  Sterimol/B1: 2.65141  Sterimol/B2: 4.65329  Sterimol/B3: 5.82354
  Sterimol/B4: 6.43294  Sterimol/L: 20.4128 
 
 Surface and Volume Properties
  Accessible surface: 725.455  Positive charged surface: 535.87  Negative charged surface: 189.584  Volume: 435.75
  Hydrophobic surface: 559.248  Hydrophilic surface: 166.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03172647
PUBCHEM-ZINC04796591