MMsINC Database Search


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MMsINC code: MMs01336013

Type: Tautomer
Formula: C₂₅H₂₂N₂O₂

SMILES:

O=C/1N(c2ccccc2C)C(=O)c2c(cccc2)\C\1=C/Nc1ccc(cc1C)C

InChI:

InChI=1/C25H22N2O2/c1-16-12-13-22(18(3)14-16)26-15-21-19-9-5-6-10-20(19)24(28)27(25(21)29)23-11-7-4-8-17(23)2/h4-15,26H,1-3H3/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.067 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.42641	SlogP: 5.25186	Reactive groups: 0

Topological Properties
Globularity: 0.0678773	Sterimol/B1: 2.50395	Sterimol/B2: 3.82784	Sterimol/B3: 4.74426
Sterimol/B4: 9.21353	Sterimol/L: 17.9258

Surface and Volume Properties
Accessible surface: 645.985	Positive charged surface: 349.135	Negative charged surface: 296.85	Volume: 380.125
Hydrophobic surface: 595.995	Hydrophilic surface: 49.99

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:

MMs01336012
ENAMINE-ZINC03259802