MMsINC Database Search


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MMsINC code: MMs02598198

Type: Neutral
Formula: C₂₁H₁₅NO₃

SMILES:

O(C(=O)c1cccnc1)c1ccccc1C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C21H15NO3/c23-19(13-12-16-7-2-1-3-8-16)18-10-4-5-11-20(18)25-21(24)17-9-6-14-22-15-17/h1-15H/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.656 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -4.81943	SlogP: 4.1969	Reactive groups: 1

Topological Properties
Globularity: 0.0388591	Sterimol/B1: 3.49678	Sterimol/B2: 3.71228	Sterimol/B3: 4.24339
Sterimol/B4: 8.24601	Sterimol/L: 16.2453

Surface and Volume Properties
Accessible surface: 601.236	Positive charged surface: 330.654	Negative charged surface: 270.582	Volume: 320
Hydrophobic surface: 539.262	Hydrophilic surface: 61.974

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.