MMsINC Database Search


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MMsINC code: MMs01457603

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22N2O4/c1-17(27)25-21-14-8-13-20(15-21)24(29)30-16-22(28)26-23(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-15,23H,16H2,1H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.978 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -5.68443	SlogP: 3.8031	Reactive groups: 0

Topological Properties
Globularity: 0.070784	Sterimol/B1: 3.63223	Sterimol/B2: 3.81027	Sterimol/B3: 5.44478
Sterimol/B4: 7.07053	Sterimol/L: 20.1726

Surface and Volume Properties
Accessible surface: 718.235	Positive charged surface: 410.418	Negative charged surface: 307.817	Volume: 389.125
Hydrophobic surface: 591.82	Hydrophilic surface: 126.415

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.