MMsINC Database Search


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MMsINC code: MMs02293772

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

Oc1ccc(cc1N)C1CCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C18H18N2O/c19-15-10-11(8-9-17(15)21)12-5-3-6-14-13-4-1-2-7-16(13)20-18(12)14/h1-2,4,7-10,12,20-21H,3,5-6,19H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7698 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.76498	SlogP: 3.92387	Reactive groups: 0

Topological Properties
Globularity: 0.117378	Sterimol/B1: 3.56921	Sterimol/B2: 3.78531	Sterimol/B3: 3.9915
Sterimol/B4: 7.15707	Sterimol/L: 14.3596

Surface and Volume Properties
Accessible surface: 512.884	Positive charged surface: 340.352	Negative charged surface: 166.688	Volume: 275.625
Hydrophobic surface: 393.37	Hydrophilic surface: 119.514

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.