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MMsINC code: MMs01822764

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(CC)c1ccc(NCc2nc3c(n2Cc2ccccc2)cccc3)cc1

InChI:

InChI=1/C23H23N3O/c1-2-27-20-14-12-19(13-15-20)24-16-23-25-21-10-6-7-11-22(21)26(23)17-18-8-4-3-5-9-18/h3-15,24H,2,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0318 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -5.24026	SlogP: 5.6282	Reactive groups: 0

Topological Properties
Globularity: 0.0593187	Sterimol/B1: 3.61011	Sterimol/B2: 4.02641	Sterimol/B3: 4.78047
Sterimol/B4: 6.64879	Sterimol/L: 18.8667

Surface and Volume Properties
Accessible surface: 635.584	Positive charged surface: 387.477	Negative charged surface: 248.107	Volume: 365.5
Hydrophobic surface: 553.979	Hydrophilic surface: 81.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.