MMsINC Database Search


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MMsINC code: MMs02846980

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O(C(c1ccc(cc1)C)c1ccccc1)C(=O)c1cccnc1

InChI:

InChI=1/C20H17NO2/c1-15-9-11-17(12-10-15)19(16-6-3-2-4-7-16)23-20(22)18-8-5-13-21-14-18/h2-14,19H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8486 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -4.51819	SlogP: 4.43192	Reactive groups: 0

Topological Properties
Globularity: 0.151111	Sterimol/B1: 2.52411	Sterimol/B2: 3.94234	Sterimol/B3: 4.22316
Sterimol/B4: 9.32031	Sterimol/L: 15.4468

Surface and Volume Properties
Accessible surface: 567.85	Positive charged surface: 334.979	Negative charged surface: 232.871	Volume: 307.625
Hydrophobic surface: 522.66	Hydrophilic surface: 45.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.