MMsINC Database Search


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MMsINC code: MMs00069880

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c21-18(22)15-10-13-12-8-4-5-9-14(12)19-17(13)16(20-15)11-6-2-1-3-7-11/h1-9,15-16,19-20H,10H2,(H,21,22)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8856 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.51581	SlogP: 2.95167	Reactive groups: 0

Topological Properties
Globularity: 0.1774	Sterimol/B1: 3.44746	Sterimol/B2: 3.54676	Sterimol/B3: 4.07737
Sterimol/B4: 7.04261	Sterimol/L: 13.572

Surface and Volume Properties
Accessible surface: 512.716	Positive charged surface: 307.351	Negative charged surface: 200.364	Volume: 279.5
Hydrophobic surface: 395.743	Hydrophilic surface: 116.973

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.