MMsINC Database Search


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MMsINC code: MMs00552533

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(CC)c1ccc(\N=C/2\c3c(N(CN4CCC(CC4)C)C\2=O)cccc3)cc1

InChI:

InChI=1/C23H27N3O2/c1-3-28-19-10-8-18(9-11-19)24-22-20-6-4-5-7-21(20)26(23(22)27)16-25-14-12-17(2)13-15-25/h4-11,17H,3,12-16H2,1-2H3/b24-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0302 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.10371	SlogP: 4.2421	Reactive groups: 0

Topological Properties
Globularity: 0.0995028	Sterimol/B1: 3.15977	Sterimol/B2: 3.81203	Sterimol/B3: 4.81818
Sterimol/B4: 9.89271	Sterimol/L: 16.3922

Surface and Volume Properties
Accessible surface: 676.627	Positive charged surface: 477.007	Negative charged surface: 199.621	Volume: 384.25
Hydrophobic surface: 592.924	Hydrophilic surface: 83.703

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: no related molecules available.