MMsINC Database Search


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MMsINC code: MMs00717700

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

o1c2c(nc1-c1ccc(NCc3ccc(cc3)C(C)C)cc1)cccc2

InChI:

InChI=1/C23H22N2O/c1-16(2)18-9-7-17(8-10-18)15-24-20-13-11-19(12-14-20)23-25-21-5-3-4-6-22(21)26-23/h3-14,16,24H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6196 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -7.76927	SlogP: 6.4967	Reactive groups: 0

Topological Properties
Globularity: 0.019441	Sterimol/B1: 3.01098	Sterimol/B2: 3.07825	Sterimol/B3: 4.30703
Sterimol/B4: 4.82746	Sterimol/L: 22.2985

Surface and Volume Properties
Accessible surface: 661.969	Positive charged surface: 407.516	Negative charged surface: 254.453	Volume: 352.875
Hydrophobic surface: 563.683	Hydrophilic surface: 98.286

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

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Ions/Tautomers related molecules: no related molecules available.