MMsINC Database Search


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MMsINC code: MMs00495251

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(C(=O)c1ccc(cc1)\C=N\c1cc2c(nccc2)cc1)C

InChI:

InChI=1/C18H14N2O2/c1-22-18(21)14-6-4-13(5-7-14)12-20-16-8-9-17-15(11-16)3-2-10-19-17/h2-12H,1H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.964 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.27989	SlogP: 3.772	Reactive groups: 0

Topological Properties
Globularity: 0.0150826	Sterimol/B1: 2.54801	Sterimol/B2: 2.94383	Sterimol/B3: 3.08188
Sterimol/B4: 5.24622	Sterimol/L: 19.1969

Surface and Volume Properties
Accessible surface: 551.728	Positive charged surface: 356.406	Negative charged surface: 190.421	Volume: 283.5
Hydrophobic surface: 473.148	Hydrophilic surface: 78.58

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.