MMsINC Database Search


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MMsINC code: MMs00841783

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC(=O)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.548 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.82224	SlogP: 4.29344	Reactive groups: 0

Topological Properties
Globularity: 0.0335887	Sterimol/B1: 2.6906	Sterimol/B2: 3.90929	Sterimol/B3: 4.20325
Sterimol/B4: 6.41697	Sterimol/L: 14.8329

Surface and Volume Properties
Accessible surface: 524.543	Positive charged surface: 309.01	Negative charged surface: 210.251	Volume: 284.25
Hydrophobic surface: 401.708	Hydrophilic surface: 122.835

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00841784
CHEMDIV-ZINC00215768