MMsINC Database Search


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MMsINC code: MMs01806250

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

o1cccc1CNc1nc(nc2c1cccc2)-c1ccc(OC(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1307 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -7.15207	SlogP: 5.5555	Reactive groups: 0

Topological Properties
Globularity: 0.029007	Sterimol/B1: 2.71599	Sterimol/B2: 4.12178	Sterimol/B3: 5.47647
Sterimol/B4: 7.9111	Sterimol/L: 16.8522

Surface and Volume Properties
Accessible surface: 668.424	Positive charged surface: 382.331	Negative charged surface: 273.614	Volume: 356
Hydrophobic surface: 562.003	Hydrophilic surface: 106.421

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.