MMsINC Database Search


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MMsINC code: MMs02243149

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

Oc1cc(N2CCN(CC2)c2cc(O)ccc2)ccc1

InChI:

InChI=1/C16H18N2O2/c19-15-5-1-3-13(11-15)17-7-9-18(10-8-17)14-4-2-6-16(20)12-14/h1-6,11-12,19-20H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.001 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.45898	SlogP: 2.4244	Reactive groups: 0

Topological Properties
Globularity: 0.0400274	Sterimol/B1: 2.12968	Sterimol/B2: 2.55297	Sterimol/B3: 3.61987
Sterimol/B4: 5.09456	Sterimol/L: 16.0723

Surface and Volume Properties
Accessible surface: 510.532	Positive charged surface: 337.965	Negative charged surface: 172.567	Volume: 264.5
Hydrophobic surface: 381.857	Hydrophilic surface: 128.675

Pharmacophoric Properties
Hydrogen bond donors: 2	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.