MMsINC Database Search


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MMsINC code: MMs01750133

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C15H22N2O3/c1-4-11-5-7-12(8-6-11)16-15(20)17-13(14(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8402 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.97259	SlogP: 2.86977	Reactive groups: 0

Topological Properties
Globularity: 0.0527785	Sterimol/B1: 2.76259	Sterimol/B2: 3.89126	Sterimol/B3: 4.37298
Sterimol/B4: 5.32791	Sterimol/L: 17.1483

Surface and Volume Properties
Accessible surface: 553.82	Positive charged surface: 361.291	Negative charged surface: 192.53	Volume: 281
Hydrophobic surface: 354.332	Hydrophilic surface: 199.488

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01750134
IBS-ZINC00538391