MMsINC Database Search


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MMsINC code: MMs00967897

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1O)-c1nc2n(C=CC=C2C)c1Nc1ccc(cc1)C

InChI:

InChI=1/C22H21N3O2/c1-14-6-9-17(10-7-14)23-22-20(16-8-11-18(26)19(13-16)27-3)24-21-15(2)5-4-12-25(21)22/h4-13,23,26H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.582 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.12178	SlogP: 5.20392	Reactive groups: 0

Topological Properties
Globularity: 0.0834693	Sterimol/B1: 2.40832	Sterimol/B2: 4.55085	Sterimol/B3: 4.8747
Sterimol/B4: 9.05875	Sterimol/L: 16.4449

Surface and Volume Properties
Accessible surface: 641.777	Positive charged surface: 416.93	Negative charged surface: 224.847	Volume: 355
Hydrophobic surface: 561.91	Hydrophilic surface: 79.867

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.