MMsINC Database Search


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MMsINC code: MMs02814731

Type: Neutral
Formula: C₂₃H₁₉NO₂

SMILES:

Oc1c2nc(ccc2ccc1)CC(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H19NO2/c25-21-13-7-8-17-14-15-20(24-22(17)21)16-23(26,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-15,25-26H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.885 kcal/mol

Physical Properties
Molecular Weight: 341.41 g/mol	logS: -5.13268	SlogP: 4.73047	Reactive groups: 0

Topological Properties
Globularity: 0.210393	Sterimol/B1: 2.4443	Sterimol/B2: 3.37261	Sterimol/B3: 5.91026
Sterimol/B4: 8.08684	Sterimol/L: 16.2158

Surface and Volume Properties
Accessible surface: 584.566	Positive charged surface: 338.41	Negative charged surface: 241.201	Volume: 338.25
Hydrophobic surface: 512.254	Hydrophilic surface: 72.312

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.