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PUBCHEM-ZINC03737581

 MMsINC code: MMs03064737
Type: Neutral
Formula: C23H28N2O
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H28N2O/c1-5-26-17-10-11-20-19(14-17)18-12-13-24-21(22(18)25-20)15-6-8-16(9-7-15)23(2,3)4/h6-11,14,21,24-25H,5,12-13H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -5.91714  SlogP: 5.19467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650202  Sterimol/B1: 2.93538  Sterimol/B2: 3.09247  Sterimol/B3: 4.78233
  Sterimol/B4: 8.21169  Sterimol/L: 18.9824 
 
 Surface and Volume Properties
  Accessible surface: 643.672  Positive charged surface: 443.921  Negative charged surface: 194.215  Volume: 366.375
  Hydrophobic surface: 530.229  Hydrophilic surface: 113.443
 
 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


MMs03064738
PUBCHEM-ZINC03737581