MMsINC Database Search


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MMsINC code: MMs01989890

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)C(=O)N1CCN(CC1)C(C)c1ccccc1

InChI:

InChI=1/C14H18N2O3/c1-11(12-5-3-2-4-6-12)15-7-9-16(10-8-15)13(17)14(18)19/h2-6,11H,7-10H2,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.852 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.7948	SlogP: 1.0719	Reactive groups: 0

Topological Properties
Globularity: 0.110009	Sterimol/B1: 2.27727	Sterimol/B2: 3.55833	Sterimol/B3: 3.78861
Sterimol/B4: 6.68173	Sterimol/L: 13.7637

Surface and Volume Properties
Accessible surface: 478.73	Positive charged surface: 317.063	Negative charged surface: 161.667	Volume: 251.5
Hydrophobic surface: 325.495	Hydrophilic surface: 153.235

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.