MMsINC Database Search


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MMsINC code: MMs00587393

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

Oc1c(cc(NC(=O)C2CCCCC2)cc1C)C

InChI:

InChI=1/C15H21NO2/c1-10-8-13(9-11(2)14(10)17)16-15(18)12-6-4-3-5-7-12/h8-9,12,17H,3-7H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2402 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.40048	SlogP: 3.52784	Reactive groups: 0

Topological Properties
Globularity: 0.0345071	Sterimol/B1: 2.30943	Sterimol/B2: 2.83926	Sterimol/B3: 3.3029
Sterimol/B4: 7.13295	Sterimol/L: 14.8677

Surface and Volume Properties
Accessible surface: 496.759	Positive charged surface: 356.172	Negative charged surface: 140.588	Volume: 256.25
Hydrophobic surface: 427.898	Hydrophilic surface: 68.861

Pharmacophoric Properties
Hydrogen bond donors: 2	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.