MMsINC Database Search


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MMsINC code: MMs00815535

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

Oc1ccccc1C(=O)N\N=C(\C)/c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C23H21N3O3/c1-15-7-9-18(10-8-15)22(28)24-19-13-11-17(12-14-19)16(2)25-26-23(29)20-5-3-4-6-21(20)27/h3-14,27H,1-2H3,(H,24,28)(H,26,29)/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.013 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.92627	SlogP: 4.10692	Reactive groups: 0

Topological Properties
Globularity: 0.00623654	Sterimol/B1: 2.4941	Sterimol/B2: 2.89447	Sterimol/B3: 4.03892
Sterimol/B4: 4.81084	Sterimol/L: 23.8761

Surface and Volume Properties
Accessible surface: 698.113	Positive charged surface: 387.238	Negative charged surface: 310.875	Volume: 375.625
Hydrophobic surface: 565.467	Hydrophilic surface: 132.646

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.