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PUBCHEM-ZINC03690268

 MMsINC code: MMs03043513
Type: Neutral
Formula: C23H25N3O
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cccc2)c1CCCCN
InChI:   InChI=1/C23H25N3O/c1-2-27-21-13-12-19(18-10-7-15-25-23(18)21)22-17(9-5-6-14-24)16-8-3-4-11-20(16)26-22/h3-4,7-8,10-13,15,26H,2,5-6,9,14,24H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -5.16602  SlogP: 5.06317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20451  Sterimol/B1: 2.78396  Sterimol/B2: 5.46611  Sterimol/B3: 6.92096
  Sterimol/B4: 7.87225  Sterimol/L: 16.8467 
 
 Surface and Volume Properties
  Accessible surface: 665.14  Positive charged surface: 469.197  Negative charged surface: 189.097  Volume: 371.375
  Hydrophobic surface: 530.753  Hydrophilic surface: 134.387
 
 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


MMs03043514
PUBCHEM-ZINC03690268