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PUBCHEM-ZINC03689151

 MMsINC code: MMs03042908
Type: Neutral
Formula: C23H30N2
SMILES:   [nH]1c2c(cccc2C(CC)C)c(CCCCN)c1-c1cc(ccc1)C
InChI:   InChI=1/C23H30N2/c1-4-17(3)19-12-8-13-21-20(11-5-6-14-24)22(25-23(19)21)18-10-7-9-16(2)15-18/h7-10,12-13,15,17,25H,4-6,11,14,24H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -6.37994  SlogP: 5.93819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113582  Sterimol/B1: 2.44349  Sterimol/B2: 5.57821  Sterimol/B3: 6.57495
  Sterimol/B4: 6.58904  Sterimol/L: 16.1549 
 
 Surface and Volume Properties
  Accessible surface: 668.424  Positive charged surface: 457.141  Negative charged surface: 206.153  Volume: 370.875
  Hydrophobic surface: 543.972  Hydrophilic surface: 124.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042909
PUBCHEM-ZINC03689151