MMsINC Database Search


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MMsINC code: MMs00726159

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)c1cc(ccc1C)C

InChI:

InChI=1/C23H22N2O/c1-4-25-21-8-6-5-7-18(21)20-14-17(11-12-22(20)25)24-23(26)19-13-15(2)9-10-16(19)3/h5-14H,4H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6095 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -6.66051	SlogP: 5.94994	Reactive groups: 0

Topological Properties
Globularity: 0.0246721	Sterimol/B1: 2.21373	Sterimol/B2: 2.84602	Sterimol/B3: 3.92419
Sterimol/B4: 8.22251	Sterimol/L: 16.8487

Surface and Volume Properties
Accessible surface: 626.189	Positive charged surface: 359.701	Negative charged surface: 254.548	Volume: 352.75
Hydrophobic surface: 575.857	Hydrophilic surface: 50.332

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.