MMsINC Database Search


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MMsINC code: MMs01179010

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1cccnc1)c1ccccc1

InChI:

InChI=1/C21H18N2O3/c24-21(17-8-9-19-20(13-17)26-12-11-25-19)23(18-6-2-1-3-7-18)15-16-5-4-10-22-14-16/h1-10,13-14H,11-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=217.553 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.00824	SlogP: 3.9662	Reactive groups: 0

Topological Properties
Globularity: 0.0770475	Sterimol/B1: 3.16509	Sterimol/B2: 3.71052	Sterimol/B3: 4.16031
Sterimol/B4: 8.47964	Sterimol/L: 16.0749

Surface and Volume Properties
Accessible surface: 570.552	Positive charged surface: 386.417	Negative charged surface: 184.135	Volume: 326.875
Hydrophobic surface: 506.267	Hydrophilic surface: 64.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.