MMsINC Database Search


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MMsINC code: MMs02285492

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

Oc1cc(ccc1O)CCNC(=O)CCc1ccccc1

InChI:

InChI=1/C17H19NO3/c19-15-8-6-14(12-16(15)20)10-11-18-17(21)9-7-13-4-2-1-3-5-13/h1-6,8,12,19-20H,7,9-11H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3376 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -2.57987	SlogP: 2.38924	Reactive groups: 0

Topological Properties
Globularity: 0.0258051	Sterimol/B1: 2.7084	Sterimol/B2: 3.83045	Sterimol/B3: 3.83705
Sterimol/B4: 3.94599	Sterimol/L: 19.5385

Surface and Volume Properties
Accessible surface: 573.119	Positive charged surface: 359.028	Negative charged surface: 214.091	Volume: 284.5
Hydrophobic surface: 426.157	Hydrophilic surface: 146.962

Pharmacophoric Properties
Hydrogen bond donors: 3	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.