MMsINC Database Search


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MMsINC code: MMs00294731

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C1N(C2CCCCC2)C(=O)c2c3c1cccc3ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2221 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -5.28375	SlogP: 3.7685	Reactive groups: 0

Topological Properties
Globularity: 0.0717964	Sterimol/B1: 2.70498	Sterimol/B2: 3.6233	Sterimol/B3: 3.62593
Sterimol/B4: 7.24025	Sterimol/L: 14.3465

Surface and Volume Properties
Accessible surface: 486.092	Positive charged surface: 298.182	Negative charged surface: 176.839	Volume: 271.125
Hydrophobic surface: 436.644	Hydrophilic surface: 49.448

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.