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PHARMEK-ZINC01814069

 MMsINC code: MMs02622398
Type: Neutral
Formula: C25H45N
SMILES:   N1C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H45N/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23-25(5,15-16-26-23)22(19)13-14-24(20,21)4/h17-23,26H,6-16H2,1-5H3/t18-,19-,20+,21+,22+,23+,24+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.642 g/mol  logS: -9.295  SlogP: 6.6695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106396  Sterimol/B1: 2.42808  Sterimol/B2: 3.60999  Sterimol/B3: 5.07623
  Sterimol/B4: 7.34406  Sterimol/L: 17.8025 
 
 Surface and Volume Properties
  Accessible surface: 624.733  Positive charged surface: 483.918  Negative charged surface: 140.815  Volume: 404.25
  Hydrophobic surface: 512.24  Hydrophilic surface: 112.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs02622399
PHARMEK-ZINC01814069