MMsINC Database Search


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MMsINC code: MMs03771380

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

OC(C(NC(=O)Nc1ccc(cc1)C)C)c1ccccc1

InChI:

InChI=1/C17H20N2O2/c1-12-8-10-15(11-9-12)19-17(21)18-13(2)16(20)14-6-4-3-5-7-14/h3-11,13,16,20H,1-2H3,(H2,18,19,21)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1611 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.79468	SlogP: 3.33412	Reactive groups: 0

Topological Properties
Globularity: 0.113452	Sterimol/B1: 3.07072	Sterimol/B2: 4.58899	Sterimol/B3: 5.02573
Sterimol/B4: 5.65302	Sterimol/L: 14.7872

Surface and Volume Properties
Accessible surface: 555.026	Positive charged surface: 331.354	Negative charged surface: 223.672	Volume: 287.5
Hydrophobic surface: 461.137	Hydrophilic surface: 93.889

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.