MMsINC Database Search


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MMsINC code: MMs00290951

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

OC(c1ccccc1)(c1ccccc1)c1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C23H22N2O/c1-17(2)25-21-16-10-9-15-20(21)24-22(25)23(26,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-17,26H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8234 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.49165	SlogP: 5.3084	Reactive groups: 0

Topological Properties
Globularity: 0.284475	Sterimol/B1: 3.59997	Sterimol/B2: 4.5008	Sterimol/B3: 4.74901
Sterimol/B4: 7.65325	Sterimol/L: 13.5107

Surface and Volume Properties
Accessible surface: 574.138	Positive charged surface: 332.395	Negative charged surface: 241.743	Volume: 349.875
Hydrophobic surface: 510.269	Hydrophilic surface: 63.869

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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Ions/Tautomers related molecules: no related molecules available.