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PUBCHEM-ZINC03738341

 MMsINC code: MMs03065295
Type: Neutral
Formula: C24H30N2O
SMILES:   O(CCC(C)C)c1cc(ccc1)C1NCCc2c1[nH]c1c2cc(cc1C)C
InChI:   InChI=1/C24H30N2O/c1-15(2)9-11-27-19-7-5-6-18(14-19)23-24-20(8-10-25-23)21-13-16(3)12-17(4)22(21)26-24/h5-7,12-15,23,25-26H,8-11H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.517 g/mol  logS: -5.76416  SlogP: 5.54021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496231  Sterimol/B1: 3.45278  Sterimol/B2: 3.9071  Sterimol/B3: 4.04085
  Sterimol/B4: 8.42405  Sterimol/L: 19.7564 
 
 Surface and Volume Properties
  Accessible surface: 687.371  Positive charged surface: 471.672  Negative charged surface: 210.071  Volume: 385.75
  Hydrophobic surface: 614.914  Hydrophilic surface: 72.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03065296
PUBCHEM-ZINC03738341