MMsINC Database Search


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MMsINC code: MMs00644654

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc([nH]c1-c1ccc(OC)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H22N2O2/c1-16-4-6-19(7-5-16)24-25-22(17-8-12-20(27-2)13-9-17)23(26-24)18-10-14-21(28-3)15-11-18/h4-15H,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.6 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -8.0398	SlogP: 5.73632	Reactive groups: 0

Topological Properties
Globularity: 0.0309022	Sterimol/B1: 3.17778	Sterimol/B2: 3.3779	Sterimol/B3: 7.20428
Sterimol/B4: 7.39529	Sterimol/L: 16.8712

Surface and Volume Properties
Accessible surface: 668.565	Positive charged surface: 453.503	Negative charged surface: 215.062	Volume: 371.5
Hydrophobic surface: 628.798	Hydrophilic surface: 39.767

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.