MMsINC Database Search


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MMsINC code: MMs00483019

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)Cc1ccccc1)CC(C)C

InChI:

InChI=1/C15H22N2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6171 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.8391	SlogP: 1.17187	Reactive groups: 0

Topological Properties
Globularity: 0.107369	Sterimol/B1: 2.25096	Sterimol/B2: 3.23479	Sterimol/B3: 4.33138
Sterimol/B4: 7.20091	Sterimol/L: 15.1314

Surface and Volume Properties
Accessible surface: 533.977	Positive charged surface: 333.722	Negative charged surface: 200.255	Volume: 281.375
Hydrophobic surface: 338.894	Hydrophilic surface: 195.083

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