MMsINC Database Search


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MMsINC code: MMs02947418

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(CCOCCn1c2c(nc1)cccc2)c1ccccc1C

InChI:

InChI=1/C18H20N2O2/c1-15-6-2-5-9-18(15)22-13-12-21-11-10-20-14-19-16-7-3-4-8-17(16)20/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9137 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.84642	SlogP: 3.70672	Reactive groups: 0

Topological Properties
Globularity: 0.0366324	Sterimol/B1: 2.40711	Sterimol/B2: 3.16377	Sterimol/B3: 3.61797
Sterimol/B4: 6.85505	Sterimol/L: 18.2804

Surface and Volume Properties
Accessible surface: 591.155	Positive charged surface: 400.517	Negative charged surface: 190.638	Volume: 303.625
Hydrophobic surface: 558.838	Hydrophilic surface: 32.317

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.