MMsINC Database Search


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MMsINC code: MMs00356477

Type: Neutral
Formula: C₂₀H₁₅NO₂

SMILES:

O=C1N(C(C)c2ccccc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C20H15NO2/c1-13(14-7-3-2-4-8-14)21-19(22)16-11-5-9-15-10-6-12-17(18(15)16)20(21)23/h2-13H,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9013 kcal/mol

Physical Properties
Molecular Weight: 301.345 g/mol	logS: -5.90772	SlogP: 4.2925	Reactive groups: 0

Topological Properties
Globularity: 0.162059	Sterimol/B1: 2.04482	Sterimol/B2: 3.30805	Sterimol/B3: 6.47846
Sterimol/B4: 6.67729	Sterimol/L: 14.3003

Surface and Volume Properties
Accessible surface: 511.213	Positive charged surface: 266.16	Negative charged surface: 235	Volume: 290.5
Hydrophobic surface: 451.984	Hydrophilic surface: 59.229

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.