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PUBCHEM-ZINC06381273

 MMsINC code: MMs03695589
Type: Ionized
Formula: C21H30NO+
SMILES:   OC(CCC)C[NH+](Cc1c2c(c3CCCCc3c1)cccc2)C
InChI:   InChI=1/C21H29NO/c1-3-8-18(23)15-22(2)14-17-13-16-9-4-5-10-19(16)21-12-7-6-11-20(17)21/h6-7,11-13,18,23H,3-5,8-10,14-15H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.477 g/mol  logS: -5.82772  SlogP: 3.16064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443138  Sterimol/B1: 3.27893  Sterimol/B2: 3.48603  Sterimol/B3: 4.79692
  Sterimol/B4: 5.89541  Sterimol/L: 18.1637 
 
 Surface and Volume Properties
  Accessible surface: 608.441  Positive charged surface: 461.073  Negative charged surface: 138.116  Volume: 347.375
  Hydrophobic surface: 535.01  Hydrophilic surface: 73.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03695588
PUBCHEM-ZINC06381273