MMsINC Database Search


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MMsINC code: MMs02589713

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)C(=O)C1CCCCC1

InChI:

InChI=1/C18H17NO2/c20-17(13-6-2-1-3-7-13)19-15-11-5-9-12-8-4-10-14(16(12)15)18(19)21/h4-5,8-11,13H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8735 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -5.72309	SlogP: 3.9069	Reactive groups: 0

Topological Properties
Globularity: 0.0545271	Sterimol/B1: 2.67375	Sterimol/B2: 3.17374	Sterimol/B3: 3.68016
Sterimol/B4: 7.18326	Sterimol/L: 14.6939

Surface and Volume Properties
Accessible surface: 492.504	Positive charged surface: 304.427	Negative charged surface: 177.257	Volume: 270.75
Hydrophobic surface: 443.946	Hydrophilic surface: 48.558

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.