MMsINC Database Search


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MMsINC code: MMs00077055

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(CCc2ccccc2)C(Nc2c1cccc2)c1nc(ccc1)C

InChI:

InChI=1/C22H21N3O/c1-16-8-7-13-20(23-16)21-24-19-12-6-5-11-18(19)22(26)25(21)15-14-17-9-3-2-4-10-17/h2-13,21,24H,14-15H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5165 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.05649	SlogP: 4.29469	Reactive groups: 0

Topological Properties
Globularity: 0.150901	Sterimol/B1: 2.20517	Sterimol/B2: 2.27003	Sterimol/B3: 5.62112
Sterimol/B4: 8.96498	Sterimol/L: 15.9428

Surface and Volume Properties
Accessible surface: 616.679	Positive charged surface: 365.593	Negative charged surface: 251.085	Volume: 346.375
Hydrophobic surface: 570.882	Hydrophilic surface: 45.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.