MMsINC Database Search


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MMsINC code: MMs00109568

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(N(Cc1ccncc1)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C18H16N2O/c1-14(21)20(13-15-9-11-19-12-10-15)18-8-4-6-16-5-2-3-7-17(16)18/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7853 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.87598	SlogP: 4.0543	Reactive groups: 0

Topological Properties
Globularity: 0.272437	Sterimol/B1: 2.44509	Sterimol/B2: 2.53534	Sterimol/B3: 5.59877
Sterimol/B4: 7.91897	Sterimol/L: 12.2978

Surface and Volume Properties
Accessible surface: 477.393	Positive charged surface: 306.979	Negative charged surface: 167.37	Volume: 278.625
Hydrophobic surface: 426.453	Hydrophilic surface: 50.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.