MMsINC Database Search


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MMsINC code: MMs02047748

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O=C1N(CC(NC(=O)N(CCO)CCO)C1)c1ccc(cc1)C

InChI:

InChI=1/C16H23N3O4/c1-12-2-4-14(5-3-12)19-11-13(10-15(19)22)17-16(23)18(6-8-20)7-9-21/h2-5,13,20-21H,6-11H2,1H3,(H,17,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1992 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -1.48838	SlogP: 0.09652	Reactive groups: 0

Topological Properties
Globularity: 0.0737649	Sterimol/B1: 3.68847	Sterimol/B2: 4.06752	Sterimol/B3: 4.24517
Sterimol/B4: 5.24035	Sterimol/L: 17.4276

Surface and Volume Properties
Accessible surface: 587.135	Positive charged surface: 423.534	Negative charged surface: 163.602	Volume: 308.875
Hydrophobic surface: 437.066	Hydrophilic surface: 150.069

Pharmacophoric Properties
Hydrogen bond donors: 3	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.