MMsINC Database Search


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MMsINC code: MMs01655398

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C18H16N2O2/c1-12-7-8-13(2)15(9-12)17(21)10-20-11-19-16-6-4-3-5-14(16)18(20)22/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0891 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.02883	SlogP: 3.30194	Reactive groups: 0

Topological Properties
Globularity: 0.0707015	Sterimol/B1: 2.28412	Sterimol/B2: 3.71386	Sterimol/B3: 4.20207
Sterimol/B4: 7.24745	Sterimol/L: 16.4193

Surface and Volume Properties
Accessible surface: 530.021	Positive charged surface: 315.898	Negative charged surface: 214.123	Volume: 285.25
Hydrophobic surface: 448.524	Hydrophilic surface: 81.497

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.