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PUBCHEM-ZINC02044524

 MMsINC code: MMs02864400
Type: Neutral
Formula: C24H31N3O
SMILES:   O(c1cc2nccc(NC(CCCN(CC)CC)C)c2cc1)c1ccccc1
InChI:   InChI=1/C24H31N3O/c1-4-27(5-2)17-9-10-19(3)26-23-15-16-25-24-18-21(13-14-22(23)24)28-20-11-7-6-8-12-20/h6-8,11-16,18-19H,4-5,9-10,17H2,1-3H3,(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -4.83565  SlogP: 5.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11049  Sterimol/B1: 2.09543  Sterimol/B2: 2.85615  Sterimol/B3: 6.68529
  Sterimol/B4: 9.36065  Sterimol/L: 16.8597 
 
 Surface and Volume Properties
  Accessible surface: 728.602  Positive charged surface: 499.745  Negative charged surface: 223.179  Volume: 400.5
  Hydrophobic surface: 638.238  Hydrophilic surface: 90.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02864401
PUBCHEM-ZINC02044524