MMsINC Database Search


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MMsINC code: MMs01254950

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)Nc2ccccc2C)C(=O)NC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21N3O3/c1-17-10-8-9-15-20(17)25-21(28)16-27-22(29)24(26-23(27)30,18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-15H,16H2,1H3,(H,25,28)(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.071 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.72719	SlogP: 3.74062	Reactive groups: 0

Topological Properties
Globularity: 0.103381	Sterimol/B1: 2.26839	Sterimol/B2: 3.2186	Sterimol/B3: 5.76296
Sterimol/B4: 8.52845	Sterimol/L: 17.3868

Surface and Volume Properties
Accessible surface: 660.626	Positive charged surface: 362.512	Negative charged surface: 298.114	Volume: 380.25
Hydrophobic surface: 561.887	Hydrophilic surface: 98.739

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.