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NCID-ZINC01706370

 MMsINC code: MMs02334801
Type: Neutral
Formula: C20H25NO
SMILES:   OC(C1NCCCC1)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C20H25NO/c22-20(19-11-5-6-12-21-19)18-13-14-7-1-2-8-15(14)16-9-3-4-10-17(16)18/h3-4,9-10,13,19-22H,1-2,5-8,11-12H2/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -5.43111  SlogP: 3.98954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108251  Sterimol/B1: 2.80936  Sterimol/B2: 3.12095  Sterimol/B3: 4.55866
  Sterimol/B4: 7.82925  Sterimol/L: 14.5419 
 
 Surface and Volume Properties
  Accessible surface: 530.773  Positive charged surface: 376.126  Negative charged surface: 146.093  Volume: 305.875
  Hydrophobic surface: 493.423  Hydrophilic surface: 37.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02334802
NCID-ZINC01706370