MMsINC Database Search


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MMsINC code: MMs01261859

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C(N1CCc2c1cccc2)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H14N2O/c21-18(20-12-11-14-6-2-4-8-17(14)20)16-10-9-13-5-1-3-7-15(13)19-16/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7101 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -4.17421	SlogP: 3.43767	Reactive groups: 0

Topological Properties
Globularity: 0.00702123	Sterimol/B1: 2.30945	Sterimol/B2: 2.54595	Sterimol/B3: 3.5739
Sterimol/B4: 5.44096	Sterimol/L: 16.1056

Surface and Volume Properties
Accessible surface: 496.962	Positive charged surface: 281.751	Negative charged surface: 209.675	Volume: 268.875
Hydrophobic surface: 452.9	Hydrophilic surface: 44.062

Pharmacophoric Properties
Hydrogen bond donors: 0	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.