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PUBCHEM-ZINC03687082

 MMsINC code: MMs03041828
Type: Neutral
Formula: C24H27N3O
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(cc2)CC)c1CCCCN
InChI:   InChI=1/C24H27N3O/c1-3-16-9-11-21-20(15-16)18(7-4-5-13-25)23(27-21)19-10-12-22(28-2)24-17(19)8-6-14-26-24/h6,8-12,14-15,27H,3-5,7,13,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -5.82795  SlogP: 5.23544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174417  Sterimol/B1: 3.38742  Sterimol/B2: 5.43904  Sterimol/B3: 6.37682
  Sterimol/B4: 7.80384  Sterimol/L: 17.7424 
 
 Surface and Volume Properties
  Accessible surface: 685.051  Positive charged surface: 515.973  Negative charged surface: 163.514  Volume: 387
  Hydrophobic surface: 547.339  Hydrophilic surface: 137.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03041829
PUBCHEM-ZINC03687082