MMsINC Database Search


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MMsINC code: MMs02075080

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1N2CCc3cc(NC(=O)C(C)C)cc(CC1)c23

InChI:

InChI=1/C15H18N2O2/c1-9(2)15(19)16-12-7-10-3-4-13(18)17-6-5-11(8-12)14(10)17/h7-9H,3-6H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2114 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.34363	SlogP: 2.11634	Reactive groups: 0

Topological Properties
Globularity: 0.0325537	Sterimol/B1: 2.68951	Sterimol/B2: 3.13856	Sterimol/B3: 3.23365
Sterimol/B4: 5.98121	Sterimol/L: 14.9853

Surface and Volume Properties
Accessible surface: 489.346	Positive charged surface: 344.484	Negative charged surface: 144.862	Volume: 253.5
Hydrophobic surface: 374.129	Hydrophilic surface: 115.217

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.