MMsINC Database Search


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MMsINC code: MMs01415552

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC(=O)c1cn(nc1-c1ccc(cc1C)C)-c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-12-8-9-15(13(2)10-12)17-16(18(21)22)11-20(19-17)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6115 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.85121	SlogP: 3.85434	Reactive groups: 0

Topological Properties
Globularity: 0.049392	Sterimol/B1: 2.73406	Sterimol/B2: 3.675	Sterimol/B3: 4.18121
Sterimol/B4: 7.19544	Sterimol/L: 16.1376

Surface and Volume Properties
Accessible surface: 530.856	Positive charged surface: 293.101	Negative charged surface: 237.754	Volume: 287
Hydrophobic surface: 423.434	Hydrophilic surface: 107.422

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01415553
ENAMINE-ZINC03394069