MMsINC Database Search


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MMsINC code: MMs03828790

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1C)C)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C18H18N2O/c1-13-7-8-16(14(2)11-13)19-18(21)12-20-10-9-15-5-3-4-6-17(15)20/h3-11H,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7279 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.19961	SlogP: 4.16324	Reactive groups: 0

Topological Properties
Globularity: 0.0829191	Sterimol/B1: 2.51404	Sterimol/B2: 3.57556	Sterimol/B3: 4.56826
Sterimol/B4: 6.39875	Sterimol/L: 15.5717

Surface and Volume Properties
Accessible surface: 549.355	Positive charged surface: 321.274	Negative charged surface: 223.528	Volume: 286
Hydrophobic surface: 505.273	Hydrophilic surface: 44.082

Pharmacophoric Properties
Hydrogen bond donors: 1	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.