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PUBCHEM-ZINC03686985

 MMsINC code: MMs03041764
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(OC)cc2)c1CCCCN
InChI:   InChI=1/C24H27N3O2/c1-3-29-22-12-10-19(17-8-6-14-26-24(17)22)23-18(7-4-5-13-25)20-15-16(28-2)9-11-21(20)27-23/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)=97.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.2164  SlogP: 5.07177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149415  Sterimol/B1: 2.6213  Sterimol/B2: 4.16293  Sterimol/B3: 7.0866
  Sterimol/B4: 8.7781  Sterimol/L: 19.1458 
 
 Surface and Volume Properties
  Accessible surface: 710.332  Positive charged surface: 529.673  Negative charged surface: 173.385  Volume: 393.375
  Hydrophobic surface: 564.165  Hydrophilic surface: 146.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03041765
PUBCHEM-ZINC03686985