MMsINC Database Search


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MMsINC code: MMs00618020

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1nc2c(cc1)cccc2)CCc1ccccc1

InChI:

InChI=1/C18H16N2O/c21-18(13-10-14-6-2-1-3-7-14)20-17-12-11-15-8-4-5-9-16(15)19-17/h1-9,11-12H,10,13H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0901 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.19806	SlogP: 3.80607	Reactive groups: 0

Topological Properties
Globularity: 0.0359675	Sterimol/B1: 3.61111	Sterimol/B2: 3.70012	Sterimol/B3: 4.54114
Sterimol/B4: 4.66085	Sterimol/L: 18.2225

Surface and Volume Properties
Accessible surface: 547.034	Positive charged surface: 314.781	Negative charged surface: 226.287	Volume: 282.375
Hydrophobic surface: 479.679	Hydrophilic surface: 67.355

Pharmacophoric Properties
Hydrogen bond donors: 1	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.