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MMsINC code: MMs01349153

Type: Tautomer
Formula: C₂₆H₂₄N₂O₂

SMILES:

O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C/Nc1ccccc1CC

InChI:

InChI=1/C26H24N2O2/c1-4-19-9-5-8-12-23(19)27-16-22-20-10-6-7-11-21(20)25(29)28(26(22)30)24-14-13-17(2)15-18(24)3/h5-16,27H,4H2,1-3H3/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.227 kcal/mol

Physical Properties
Molecular Weight: 396.49 g/mol	logS: -6.94163	SlogP: 5.50581	Reactive groups: 0

Topological Properties
Globularity: 0.0902662	Sterimol/B1: 2.32661	Sterimol/B2: 6.07229	Sterimol/B3: 6.24041
Sterimol/B4: 6.34125	Sterimol/L: 17.9466

Surface and Volume Properties
Accessible surface: 666.533	Positive charged surface: 368.305	Negative charged surface: 298.229	Volume: 394.75
Hydrophobic surface: 598.942	Hydrophilic surface: 67.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01349152
ENAMINE-ZINC03283165