MMsINC Database Search


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MMsINC code: MMs00123809

Type: Neutral
Formula: C₁₈H₁₃NO

SMILES:

O=C1N(c2c3c1cccc3ccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H13NO/c1-12-8-10-14(11-9-12)19-16-7-3-5-13-4-2-6-15(17(13)16)18(19)20/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.514 kcal/mol

Physical Properties
Molecular Weight: 259.308 g/mol	logS: -5.77904	SlogP: 4.44012	Reactive groups: 0

Topological Properties
Globularity: 0.0487402	Sterimol/B1: 3.25183	Sterimol/B2: 3.32622	Sterimol/B3: 4.76685
Sterimol/B4: 5.07935	Sterimol/L: 14.6271

Surface and Volume Properties
Accessible surface: 481.024	Positive charged surface: 255.656	Negative charged surface: 215.729	Volume: 256.875
Hydrophobic surface: 441.597	Hydrophilic surface: 39.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.