MMsINC Database Search


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MMsINC code: MMs00665863

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O1N=C(CC1C(=O)N(Cc1ccccc1)c1ccccc1)c1ccccc1O

InChI:

InChI=1/C23H20N2O3/c26-21-14-8-7-13-19(21)20-15-22(28-24-20)23(27)25(18-11-5-2-6-12-18)16-17-9-3-1-4-10-17/h1-14,22,26H,15-16H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.713 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -5.24449	SlogP: 4.385	Reactive groups: 0

Topological Properties
Globularity: 0.0865958	Sterimol/B1: 3.25393	Sterimol/B2: 3.3726	Sterimol/B3: 4.80412
Sterimol/B4: 8.85664	Sterimol/L: 17.7394

Surface and Volume Properties
Accessible surface: 629.043	Positive charged surface: 343.111	Negative charged surface: 285.932	Volume: 358.625
Hydrophobic surface: 517.98	Hydrophilic surface: 111.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.