MMsINC Database Search


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MMsINC code: MMs00224550

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(Cc2ccc(cc2)-c2ccccc2)C(=Nc2c1cc(NC(=O)C)cc2)C

InChI:

InChI=1/C24H21N3O2/c1-16-25-23-13-12-21(26-17(2)28)14-22(23)24(29)27(16)15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.792 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.49655	SlogP: 5.2843	Reactive groups: 0

Topological Properties
Globularity: 0.0660687	Sterimol/B1: 2.11154	Sterimol/B2: 3.39557	Sterimol/B3: 4.71139
Sterimol/B4: 9.39074	Sterimol/L: 19.3685

Surface and Volume Properties
Accessible surface: 658.495	Positive charged surface: 362.187	Negative charged surface: 285.289	Volume: 372.625
Hydrophobic surface: 558.735	Hydrophilic surface: 99.76

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.