MMsINC Database Search


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MMsINC code: MMs01002649

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

Oc1ccc(cc1)-c1cc(nc(c1)C)-c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3769 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.53779	SlogP: 4.13522	Reactive groups: 0

Topological Properties
Globularity: 0.00605558	Sterimol/B1: 1.969	Sterimol/B2: 2.21195	Sterimol/B3: 2.51131
Sterimol/B4: 8.9188	Sterimol/L: 15.7528

Surface and Volume Properties
Accessible surface: 522.037	Positive charged surface: 284.443	Negative charged surface: 221.374	Volume: 274
Hydrophobic surface: 408.338	Hydrophilic surface: 113.699

Pharmacophoric Properties
Hydrogen bond donors: 2	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.