MMsINC Database Search


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MMsINC code: MMs02547330

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC(=O)\C=C\c1n2c(nc1-c1ccc(cc1)C)C(=CC=C2)C

InChI:

InChI=1/C18H16N2O2/c1-12-5-7-14(8-6-12)17-15(9-10-16(21)22)20-11-3-4-13(2)18(20)19-17/h3-11H,1-2H3,(H,21,22)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7223 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.12991	SlogP: 3.84392	Reactive groups: 0

Topological Properties
Globularity: 0.0453221	Sterimol/B1: 2.8159	Sterimol/B2: 2.86611	Sterimol/B3: 3.32338
Sterimol/B4: 7.83425	Sterimol/L: 14.7011

Surface and Volume Properties
Accessible surface: 546.34	Positive charged surface: 308.239	Negative charged surface: 238.1	Volume: 286.25
Hydrophobic surface: 443.695	Hydrophilic surface: 102.645

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

MMs02547331
OAKWOOD-ZINC02599603