MMsINC Database Search


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MMsINC code: MMs03472862

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N\N=C(/CC)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21N3O2/c1-2-21(17-9-5-3-6-10-17)25-26-23(28)19-13-15-20(16-14-19)24-22(27)18-11-7-4-8-12-18/h3-16H,2H2,1H3,(H,24,27)(H,26,28)/b25-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.472 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.01607	SlogP: 4.483	Reactive groups: 0

Topological Properties
Globularity: 0.0198653	Sterimol/B1: 2.07849	Sterimol/B2: 3.25158	Sterimol/B3: 4.03649
Sterimol/B4: 7.54896	Sterimol/L: 20.6525

Surface and Volume Properties
Accessible surface: 669.178	Positive charged surface: 368.263	Negative charged surface: 300.914	Volume: 368.75
Hydrophobic surface: 554.012	Hydrophilic surface: 115.166

Pharmacophoric Properties
Hydrogen bond donors: 2	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.