MMsINC Database Search


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MMsINC code: MMs03452096

Type: Neutral
Formula: C₂₃H₁₇NO₂

SMILES:

Oc1c2ncccc2ccc1C(=O)c1cc(ccc1)Cc1ccccc1

InChI:

InChI=1/C23H17NO2/c25-22(20-12-11-18-10-5-13-24-21(18)23(20)26)19-9-4-8-17(15-19)14-16-6-2-1-3-7-16/h1-13,15,26H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.126 kcal/mol

Physical Properties
Molecular Weight: 339.394 g/mol	logS: -5.80066	SlogP: 4.76217	Reactive groups: 0

Topological Properties
Globularity: 0.124914	Sterimol/B1: 2.36459	Sterimol/B2: 3.57287	Sterimol/B3: 4.4953
Sterimol/B4: 9.04334	Sterimol/L: 14.0855

Surface and Volume Properties
Accessible surface: 580.665	Positive charged surface: 339.137	Negative charged surface: 236.403	Volume: 333.25
Hydrophobic surface: 503.115	Hydrophilic surface: 77.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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.