MMsINC Database Search


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MMsINC code: MMs00503368

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

O=C(C)c1ccc(NC(=O)C2CCC(CC2)C)cc1

InChI:

InChI=1/C16H21NO2/c1-11-3-5-14(6-4-11)16(19)17-15-9-7-13(8-10-15)12(2)18/h7-11,14H,3-6H2,1-2H3,(H,17,19)/t11-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3756 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -4.26898	SlogP: 3.654	Reactive groups: 0

Topological Properties
Globularity: 0.0800409	Sterimol/B1: 2.06004	Sterimol/B2: 3.13312	Sterimol/B3: 4.61962
Sterimol/B4: 7.06674	Sterimol/L: 14.1165

Surface and Volume Properties
Accessible surface: 504.281	Positive charged surface: 328.315	Negative charged surface: 175.965	Volume: 267.625
Hydrophobic surface: 412.389	Hydrophilic surface: 91.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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.