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IBS-ZINC05451799

 MMsINC code: MMs01948546
Type: Neutral
Formula: C23H25N3O2
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C23H25N3O2/c1-3-25-12-14-26(15-13-25)23(27)20-16-22(17-8-10-18(28-2)11-9-17)24-21-7-5-4-6-19(20)21/h4-11,16H,3,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.572 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: 0.101844  Sterimol/B1: 2.19746  Sterimol/B2: 2.24562  Sterimol/B3: 5.92756
  Sterimol/B4: 11.5387  Sterimol/L: 15.8468 
 
 Surface and Volume Properties
  Accessible surface: 661.133  Positive charged surface: 456.861  Negative charged surface: 194.754  Volume: 375.75
  Hydrophobic surface: 578.707  Hydrophilic surface: 82.426
 
 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


MMs01948547
IBS-ZINC05451799