MMsINC Database Search


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MMsINC code: MMs00464500

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C(=O)C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)C)C

InChI:

InChI=1/C16H18N2O3/c1-9-15-12(11-6-4-5-7-13(11)17-15)8-14(16(20)21-3)18(9)10(2)19/h4-7,9,14,17H,8H2,1-3H3/t9-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1489 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.79445	SlogP: 2.27057	Reactive groups: 0

Topological Properties
Globularity: 0.091821	Sterimol/B1: 2.17686	Sterimol/B2: 2.39646	Sterimol/B3: 5.60605
Sterimol/B4: 6.85375	Sterimol/L: 14.9275

Surface and Volume Properties
Accessible surface: 508.278	Positive charged surface: 333.236	Negative charged surface: 168.521	Volume: 274.375
Hydrophobic surface: 415.343	Hydrophilic surface: 92.935

Pharmacophoric Properties
Hydrogen bond donors: 1	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.