MMsINC Database Search


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MMsINC code: MMs01872278

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1ccccc1-n1c2c(nc1)cc(NCc1ccc(OC)cc1)cc2

InChI:

InChI=1/C22H21N3O2/c1-26-18-10-7-16(8-11-18)14-23-17-9-12-20-19(13-17)24-15-25(20)21-5-3-4-6-22(21)27-2/h3-13,15,23H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.262 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.18757	SlogP: 4.9212	Reactive groups: 0

Topological Properties
Globularity: 0.0464946	Sterimol/B1: 3.07803	Sterimol/B2: 3.78451	Sterimol/B3: 4.43439
Sterimol/B4: 5.36556	Sterimol/L: 20.6958

Surface and Volume Properties
Accessible surface: 661.979	Positive charged surface: 451.542	Negative charged surface: 210.438	Volume: 356.25
Hydrophobic surface: 601.588	Hydrophilic surface: 60.391

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.