MMsINC Database Search


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MMsINC code: MMs03171267

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5783 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.01043	SlogP: 0.78177	Reactive groups: 0

Topological Properties
Globularity: 0.0710624	Sterimol/B1: 3.10098	Sterimol/B2: 3.60576	Sterimol/B3: 3.70773
Sterimol/B4: 5.13221	Sterimol/L: 15.1053

Surface and Volume Properties
Accessible surface: 508.92	Positive charged surface: 317.938	Negative charged surface: 190.983	Volume: 262.5
Hydrophobic surface: 317.289	Hydrophilic surface: 191.631

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.