MMsINC Database Search


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MMsINC code: MMs01484604

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)Cc1ccc(cc1)C

InChI:

InChI=1/C18H15NO2/c1-13-6-8-14(9-7-13)12-21-18(20)17-11-10-15-4-2-3-5-16(15)19-17/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2196 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.74989	SlogP: 4.16662	Reactive groups: 0

Topological Properties
Globularity: 0.0422225	Sterimol/B1: 3.5225	Sterimol/B2: 3.61731	Sterimol/B3: 3.61832
Sterimol/B4: 6.6944	Sterimol/L: 16.6127

Surface and Volume Properties
Accessible surface: 550.529	Positive charged surface: 303.247	Negative charged surface: 241.997	Volume: 276.375
Hydrophobic surface: 480.461	Hydrophilic surface: 70.068

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