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PUBCHEM-ZINC03686911

 MMsINC code: MMs03041714
Type: Neutral
Formula: C21H27N3O
SMILES:   O(C)c1cc2c([nH]c(-c3ccc(N(C)C)cc3)c2CCCCN)cc1
InChI:   InChI=1/C21H27N3O/c1-24(2)16-9-7-15(8-10-16)21-18(6-4-5-13-22)19-14-17(25-3)11-12-20(19)23-21/h7-12,14,23H,4-6,13,22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.467 g/mol  logS: -4.17768  SlogP: 4.19087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702386  Sterimol/B1: 2.37842  Sterimol/B2: 4.30383  Sterimol/B3: 4.73781
  Sterimol/B4: 8.49841  Sterimol/L: 18.1332 
 
 Surface and Volume Properties
  Accessible surface: 642.399  Positive charged surface: 505.33  Negative charged surface: 131.794  Volume: 355.75
  Hydrophobic surface: 544.128  Hydrophilic surface: 98.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041715
PUBCHEM-ZINC03686911