MMsINC Database Search


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MMsINC code: MMs03619469

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

Oc1cc(ccc1O)CCNC(=O)NC1CCCCC1

InChI:

InChI=1/C15H22N2O3/c18-13-7-6-11(10-14(13)19)8-9-16-15(20)17-12-4-2-1-3-5-12/h6-7,10,12,18-19H,1-5,8-9H2,(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2753 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.18094	SlogP: 2.27217	Reactive groups: 1

Topological Properties
Globularity: 0.0387927	Sterimol/B1: 2.4496	Sterimol/B2: 2.86478	Sterimol/B3: 3.81127
Sterimol/B4: 5.4645	Sterimol/L: 18.2497

Surface and Volume Properties
Accessible surface: 549.728	Positive charged surface: 401.595	Negative charged surface: 148.133	Volume: 276.875
Hydrophobic surface: 388.263	Hydrophilic surface: 161.465

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.