MMsINC Database Search


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MMsINC code: MMs02601399

Type: Neutral
Formula: C₂₃H₁₉NO₃

SMILES:

O=C1N(CCCC)C(=O)c2c3c1ccc(c3ccc2)C(=O)c1ccccc1

InChI:

InChI=1/C23H19NO3/c1-2-3-14-24-22(26)18-11-7-10-16-17(12-13-19(20(16)18)23(24)27)21(25)15-8-5-4-6-9-15/h4-13H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.172 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -6.92962	SlogP: 4.4669	Reactive groups: 0

Topological Properties
Globularity: 0.111102	Sterimol/B1: 2.48539	Sterimol/B2: 2.80392	Sterimol/B3: 5.78915
Sterimol/B4: 6.42794	Sterimol/L: 18.3694

Surface and Volume Properties
Accessible surface: 609.588	Positive charged surface: 347.765	Negative charged surface: 254.434	Volume: 344
Hydrophobic surface: 494.208	Hydrophilic surface: 115.38

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.