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PUBCHEM-ZINC05094781

 MMsINC code: MMs03199318
Type: Neutral
Formula: C23H25N3O2
SMILES:   O(CC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C23H25N3O2/c1-3-28-18-8-6-7-17(15-18)22-16-20(19-9-4-5-10-21(19)24-22)23(27)26-13-11-25(2)12-14-26/h4-10,15-16H,3,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.83306  SlogP: 3.6881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617249  Sterimol/B1: 3.15072  Sterimol/B2: 4.50535  Sterimol/B3: 4.70671
  Sterimol/B4: 7.84883  Sterimol/L: 18.2787 
 
 Surface and Volume Properties
  Accessible surface: 670.759  Positive charged surface: 462.502  Negative charged surface: 197.064  Volume: 377.125
  Hydrophobic surface: 591.216  Hydrophilic surface: 79.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03199319
PUBCHEM-ZINC05094781