MMsINC Database Search


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MMsINC code: MMs01130099

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(C=CC=C2)c1NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.431 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.98728	SlogP: 4.9433	Reactive groups: 0

Topological Properties
Globularity: 0.0557251	Sterimol/B1: 2.38292	Sterimol/B2: 3.44414	Sterimol/B3: 3.90969
Sterimol/B4: 12.7334	Sterimol/L: 14.6325

Surface and Volume Properties
Accessible surface: 642.281	Positive charged surface: 423.273	Negative charged surface: 219.008	Volume: 353.25
Hydrophobic surface: 614.033	Hydrophilic surface: 28.248

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.