MMsINC Database Search


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MMsINC code: MMs03086933

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O(C)c1cc(NCc2cc3c4c(n(c3cc2)CC)cccc4)ccc1

InChI:

InChI=1/C22H22N2O/c1-3-24-21-10-5-4-9-19(21)20-13-16(11-12-22(20)24)15-23-17-7-6-8-18(14-17)25-2/h4-14,23H,3,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8412 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.35742	SlogP: 5.9679	Reactive groups: 0

Topological Properties
Globularity: 0.0681049	Sterimol/B1: 2.33624	Sterimol/B2: 2.92895	Sterimol/B3: 5.35983
Sterimol/B4: 8.29846	Sterimol/L: 17.9695

Surface and Volume Properties
Accessible surface: 621.414	Positive charged surface: 396.485	Negative charged surface: 213.276	Volume: 342.75
Hydrophobic surface: 570.148	Hydrophilic surface: 51.266

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.