MMsINC Database Search


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MMsINC code: MMs00330253

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(C(C)c1nc2c(n1CC)cccc2)c1ccccc1

InChI:

InChI=1/C17H18N2O/c1-3-19-16-12-8-7-11-15(16)18-17(19)13(2)20-14-9-5-4-6-10-14/h4-13H,3H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0492 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.00311	SlogP: 4.5581	Reactive groups: 0

Topological Properties
Globularity: 0.0869614	Sterimol/B1: 2.46339	Sterimol/B2: 3.39178	Sterimol/B3: 4.0365
Sterimol/B4: 7.60957	Sterimol/L: 15.5485

Surface and Volume Properties
Accessible surface: 515.547	Positive charged surface: 302.576	Negative charged surface: 212.972	Volume: 275.75
Hydrophobic surface: 447.893	Hydrophilic surface: 67.654

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.