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MMsINC code: MMs01881947

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C22H23N3O2/c1-24-11-13-25(14-12-24)22(26)19-15-21(16-7-9-17(27-2)10-8-16)23-20-6-4-3-5-18(19)20/h3-10,15H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.895 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.50585	SlogP: 3.298	Reactive groups: 0

Topological Properties
Globularity: 0.083317	Sterimol/B1: 2.12705	Sterimol/B2: 2.15362	Sterimol/B3: 5.70707
Sterimol/B4: 10.9127	Sterimol/L: 15.7757

Surface and Volume Properties
Accessible surface: 625.876	Positive charged surface: 444.72	Negative charged surface: 170.844	Volume: 358.875
Hydrophobic surface: 566.946	Hydrophilic surface: 58.93

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

MMs01881948
IBS-ZINC04163300