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PUBCHEM-ZINC03687051

 MMsINC code: MMs03041810
Type: Neutral
Formula: C23H30N2
SMILES:   [nH]1c2c(cc(cc2)CC)c(CCCCN)c1-c1c(cc(cc1C)C)C
InChI:   InChI=1/C23H30N2/c1-5-18-9-10-21-20(14-18)19(8-6-7-11-24)23(25-21)22-16(3)12-15(2)13-17(22)4/h9-10,12-14,25H,5-8,11,24H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -6.61079  SlogP: 5.6039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134058  Sterimol/B1: 4.05542  Sterimol/B2: 4.85181  Sterimol/B3: 5.63611
  Sterimol/B4: 7.25046  Sterimol/L: 16.5957 
 
 Surface and Volume Properties
  Accessible surface: 653.005  Positive charged surface: 453.303  Negative charged surface: 195.335  Volume: 372.5
  Hydrophobic surface: 543.696  Hydrophilic surface: 109.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03041811
PUBCHEM-ZINC03687051