MMsINC Database Search


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MMsINC code: MMs02672864

Type: Neutral
Formula: C₂₁H₁₅NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H15NO2/c23-19-13-12-15-7-2-4-10-17(15)20(19)21(24)22-18-11-5-8-14-6-1-3-9-16(14)18/h1-13,23H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.231 kcal/mol

Physical Properties
Molecular Weight: 313.356 g/mol	logS: -6.74868	SlogP: 4.9509	Reactive groups: 0

Topological Properties
Globularity: 0.0960216	Sterimol/B1: 2.50157	Sterimol/B2: 2.70549	Sterimol/B3: 4.59056
Sterimol/B4: 7.01637	Sterimol/L: 15.0313

Surface and Volume Properties
Accessible surface: 545.301	Positive charged surface: 275.754	Negative charged surface: 248.305	Volume: 304.5
Hydrophobic surface: 477.133	Hydrophilic surface: 68.168

Pharmacophoric Properties
Hydrogen bond donors: 2	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.