MMsINC Database Search


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MMsINC code: MMs00339771

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O=C1N(C(=O)CC1NC1CC1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H18N2O4/c1-2-22-16(21)10-3-7-12(8-4-10)18-14(19)9-13(15(18)20)17-11-5-6-11/h3-4,7-8,11,13,17H,2,5-6,9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1545 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.92731	SlogP: 1.2472	Reactive groups: 0

Topological Properties
Globularity: 0.0641732	Sterimol/B1: 2.53258	Sterimol/B2: 3.28912	Sterimol/B3: 4.97182
Sterimol/B4: 5.60778	Sterimol/L: 18.492

Surface and Volume Properties
Accessible surface: 571.106	Positive charged surface: 360.43	Negative charged surface: 210.676	Volume: 288.375
Hydrophobic surface: 386.219	Hydrophilic surface: 184.887

Pharmacophoric Properties
Hydrogen bond donors: 1	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.