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NCID-ZINC04409370

 MMsINC code: MMs02385399
Type: Ionized
Formula: C25H34NO+
SMILES:   OC(C[NH+]1C2C(CCCC2)CCC1)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C25H33NO/c27-25(17-26-15-7-10-18-8-2-6-14-24(18)26)23-16-19-9-1-3-11-20(19)21-12-4-5-13-22(21)23/h4-5,12-13,16,18,24-25,27H,1-3,6-11,14-15,17H2/p+1/t18-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.553 g/mol  logS: -6.6816  SlogP: 4.08494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617209  Sterimol/B1: 2.54153  Sterimol/B2: 2.96067  Sterimol/B3: 4.60161
  Sterimol/B4: 9.54583  Sterimol/L: 15.6261 
 
 Surface and Volume Properties
  Accessible surface: 635.427  Positive charged surface: 486.589  Negative charged surface: 139.333  Volume: 391.875
  Hydrophobic surface: 597.793  Hydrophilic surface: 37.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02385398
NCID-ZINC04409370