MMsINC Database Search


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MMsINC code: MMs01029944

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C(=O)c1c(C)c(n(CC(=O)Nc2ncccc2)c1C)-c1ccccc1)CC

InChI:

InChI=1/C22H23N3O3/c1-4-28-22(27)20-15(2)21(17-10-6-5-7-11-17)25(16(20)3)14-19(26)24-18-12-8-9-13-23-18/h5-13H,4,14H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3918 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.34964	SlogP: 4.24874	Reactive groups: 0

Topological Properties
Globularity: 0.142534	Sterimol/B1: 2.30883	Sterimol/B2: 2.64881	Sterimol/B3: 6.28814
Sterimol/B4: 10.2358	Sterimol/L: 16.7116

Surface and Volume Properties
Accessible surface: 669.868	Positive charged surface: 419.234	Negative charged surface: 250.634	Volume: 372
Hydrophobic surface: 570.921	Hydrophilic surface: 98.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.