MMsINC Database Search


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MMsINC code: MMs02110044

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)\C=C\c1ccc(cc1)CC(C)C

InChI:

InChI=1/C23H26N2O/c1-17(2)15-19-9-7-18(8-10-19)11-12-23(26)24-14-13-20-16-25-22-6-4-3-5-21(20)22/h3-12,16-17,25H,13-15H2,1-2H3,(H,24,26)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3308 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -6.17568	SlogP: 4.73844	Reactive groups: 0

Topological Properties
Globularity: 0.0313038	Sterimol/B1: 2.61125	Sterimol/B2: 4.09996	Sterimol/B3: 4.92915
Sterimol/B4: 5.14013	Sterimol/L: 22.3284

Surface and Volume Properties
Accessible surface: 680.614	Positive charged surface: 419.89	Negative charged surface: 255.48	Volume: 368.25
Hydrophobic surface: 539.949	Hydrophilic surface: 140.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.