MMsINC Database Search


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MMsINC code: MMs01292087

Type: Neutral
Formula: C₁₈H₁₂N₂O₂

SMILES:

O=C1c2c(cccc2)C(=O)c2ncn(c12)-c1ccc(cc1)C

InChI:

InChI=1/C18H12N2O2/c1-11-6-8-12(9-7-11)20-10-19-15-16(20)18(22)14-5-3-2-4-13(14)17(15)21/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3148 kcal/mol

Physical Properties
Molecular Weight: 288.306 g/mol	logS: -4.98685	SlogP: 2.95612	Reactive groups: 0

Topological Properties
Globularity: 0.0311312	Sterimol/B1: 2.89605	Sterimol/B2: 3.16758	Sterimol/B3: 3.27776
Sterimol/B4: 6.39641	Sterimol/L: 15.5855

Surface and Volume Properties
Accessible surface: 503.963	Positive charged surface: 277.712	Negative charged surface: 226.251	Volume: 269.875
Hydrophobic surface: 414.026	Hydrophilic surface: 89.937

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.