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NCID-ZINC01592052

 MMsINC code: MMs02246618
Type: Neutral
Formula: C20H27NO
SMILES:   OC(CC)CN(Cc1c2c(c3CCCCc3c1)cccc2)C
InChI:   InChI=1/C20H27NO/c1-3-17(22)14-21(2)13-16-12-15-8-4-5-9-18(15)20-11-7-6-10-19(16)20/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -5.33689  SlogP: 4.18764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566879  Sterimol/B1: 2.4042  Sterimol/B2: 4.55196  Sterimol/B3: 5.28767
  Sterimol/B4: 5.46609  Sterimol/L: 16.4372 
 
 Surface and Volume Properties
  Accessible surface: 553.477  Positive charged surface: 409.043  Negative charged surface: 135.749  Volume: 320
  Hydrophobic surface: 496.795  Hydrophilic surface: 56.682
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02246619
NCID-ZINC01592052