MMsINC Database Search


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MMsINC code: MMs01574274

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

O(C(=O)c1cc(ccc1)C#N)CC(=O)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C24H20N2O3/c25-15-21-12-7-13-22(14-21)24(28)29-18-23(27)26(16-19-8-3-1-4-9-19)17-20-10-5-2-6-11-20/h1-14H,16-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9274 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -5.71992	SlogP: 4.47688	Reactive groups: 0

Topological Properties
Globularity: 0.060203	Sterimol/B1: 2.48295	Sterimol/B2: 2.82098	Sterimol/B3: 4.13403
Sterimol/B4: 11.538	Sterimol/L: 17.9111

Surface and Volume Properties
Accessible surface: 673.346	Positive charged surface: 361.599	Negative charged surface: 311.747	Volume: 380.125
Hydrophobic surface: 518.862	Hydrophilic surface: 154.484

Pharmacophoric Properties
Hydrogen bond donors: 0	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.