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MMsINC code: MMs00816295

Type: Ionized
Formula: C₂₂H₂₀N₃O₂-

SMILES:

O=C([O-])c1ccc(N\N=C(/c2ccc(N(C)C)cc2)\c2ccccc2)cc1

InChI:

InChI=1/C22H21N3O2/c1-25(2)20-14-10-17(11-15-20)21(16-6-4-3-5-7-16)24-23-19-12-8-18(9-13-19)22(26)27/h3-15,23H,1-2H3,(H,26,27)/p-1/b24-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.447 kcal/mol

Physical Properties
Molecular Weight: 358.421 g/mol	logS: -5.23087	SlogP: 2.9806	Reactive groups: 0

Topological Properties
Globularity: 0.0378835	Sterimol/B1: 3.17636	Sterimol/B2: 3.204	Sterimol/B3: 3.79924
Sterimol/B4: 10.4109	Sterimol/L: 18.6279

Surface and Volume Properties
Accessible surface: 653.847	Positive charged surface: 391.348	Negative charged surface: 262.5	Volume: 359.375
Hydrophobic surface: 551.299	Hydrophilic surface: 102.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00816294
CHEMBRIDGE-ZINC04975444