MMsINC Database Search


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MMsINC code: MMs00842705

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(NC1CC1)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H24N2O/c1-16-6-8-17(9-7-16)14-24-15-18(20-4-2-3-5-21(20)24)10-13-22(25)23-19-11-12-19/h2-9,15,19H,10-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3708 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -4.45251	SlogP: 4.47559	Reactive groups: 0

Topological Properties
Globularity: 0.0528065	Sterimol/B1: 2.11896	Sterimol/B2: 3.04831	Sterimol/B3: 5.42434
Sterimol/B4: 7.91728	Sterimol/L: 19.3188

Surface and Volume Properties
Accessible surface: 648.836	Positive charged surface: 406.183	Negative charged surface: 237.835	Volume: 350.875
Hydrophobic surface: 538.851	Hydrophilic surface: 109.985

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.