MMsINC Database Search


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MMsINC code: MMs00197271

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1ccccc1CNc1cc2ncn(c2cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C22H21N3O2/c1-26-19-10-8-18(9-11-19)25-15-24-20-13-17(7-12-21(20)25)23-14-16-5-3-4-6-22(16)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)=114.046 kcal/mol

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

Topological Properties
Globularity: 0.0593451	Sterimol/B1: 2.06157	Sterimol/B2: 3.63725	Sterimol/B3: 4.60481
Sterimol/B4: 6.80478	Sterimol/L: 20.0783

Surface and Volume Properties
Accessible surface: 661.641	Positive charged surface: 448.938	Negative charged surface: 212.703	Volume: 356.25
Hydrophobic surface: 601.036	Hydrophilic surface: 60.605

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.