MMsINC Database Search


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MMsINC code: MMs00696764

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CCCC)c1ccccc1NC(=O)C(C)C

InChI:

InChI=1/C14H21NO2/c1-4-5-10-17-13-9-7-6-8-12(13)15-14(16)11(2)3/h6-9,11H,4-5,10H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5084 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.09245	SlogP: 3.46	Reactive groups: 0

Topological Properties
Globularity: 0.0294496	Sterimol/B1: 2.87143	Sterimol/B2: 2.94263	Sterimol/B3: 3.05415
Sterimol/B4: 8.24192	Sterimol/L: 15.0709

Surface and Volume Properties
Accessible surface: 512.705	Positive charged surface: 358.331	Negative charged surface: 154.374	Volume: 251.875
Hydrophobic surface: 419.37	Hydrophilic surface: 93.335

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.