MMsINC Database Search


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MMsINC code: MMs02298548

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C1N(Cc2c1[nH]c1c2cccc1)CCc1ccccc1

InChI:

InChI=1/C18H16N2O/c21-18-17-15(14-8-4-5-9-16(14)19-17)12-20(18)11-10-13-6-2-1-3-7-13/h1-9,19H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9562 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.81961	SlogP: 3.63277	Reactive groups: 0

Topological Properties
Globularity: 0.0167537	Sterimol/B1: 2.65237	Sterimol/B2: 2.88856	Sterimol/B3: 3.72393
Sterimol/B4: 4.61121	Sterimol/L: 17.8913

Surface and Volume Properties
Accessible surface: 533.179	Positive charged surface: 301.666	Negative charged surface: 225.427	Volume: 277
Hydrophobic surface: 451.054	Hydrophilic surface: 82.125

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