MMsINC Database Search


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MMsINC code: MMs00197270

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)CNc1cc2ncn(c2cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C22H21N3O2/c1-26-19-8-3-16(4-9-19)14-23-17-5-12-22-21(13-17)24-15-25(22)18-6-10-20(27-2)11-7-18/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)=113.916 kcal/mol

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

Topological Properties
Globularity: 0.0304071	Sterimol/B1: 2.30552	Sterimol/B2: 3.99075	Sterimol/B3: 4.70707
Sterimol/B4: 5.7121	Sterimol/L: 22.0373

Surface and Volume Properties
Accessible surface: 662.688	Positive charged surface: 448.902	Negative charged surface: 213.786	Volume: 355.625
Hydrophobic surface: 593.495	Hydrophilic surface: 69.193

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.