MMsINC Database Search


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MMsINC code: MMs00824381

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(C)c1c2c(nc(N3CCCCC3)cc2C)c(OC)cc1

InChI:

InChI=1/C17H22N2O2/c1-12-11-15(19-9-5-4-6-10-19)18-17-14(21-3)8-7-13(20-2)16(12)17/h7-8,11H,4-6,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.22 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.54092	SlogP: 3.55072	Reactive groups: 0

Topological Properties
Globularity: 0.0360001	Sterimol/B1: 2.26949	Sterimol/B2: 2.90322	Sterimol/B3: 3.31247
Sterimol/B4: 9.6972	Sterimol/L: 14.8404

Surface and Volume Properties
Accessible surface: 528.24	Positive charged surface: 431.165	Negative charged surface: 92.068	Volume: 291.125
Hydrophobic surface: 497.899	Hydrophilic surface: 30.341

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.