MMsINC Database Search


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MMsINC code: MMs01740377

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)C(O)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C17H18N2O2/c1-3-19-15-7-5-4-6-14(15)18-17(19)16(20)12-8-10-13(21-2)11-9-12/h4-11,16,20H,3H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7156 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.44692	SlogP: 3.5084	Reactive groups: 0

Topological Properties
Globularity: 0.143387	Sterimol/B1: 2.40373	Sterimol/B2: 2.56799	Sterimol/B3: 5.78821
Sterimol/B4: 7.71046	Sterimol/L: 14.995

Surface and Volume Properties
Accessible surface: 512.633	Positive charged surface: 329.467	Negative charged surface: 183.166	Volume: 280.875
Hydrophobic surface: 424.057	Hydrophilic surface: 88.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.