MMsINC Database Search


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MMsINC code: MMs00463386

Type: Neutral
Formula: C₁₆H₂₁N₃O₄

SMILES:

O=C1NCCCCC1NC(=O)CNC(OCc1ccccc1)=O

InChI:

InChI=1/C16H21N3O4/c20-14(19-13-8-4-5-9-17-15(13)21)10-18-16(22)23-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,21)(H,18,22)(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9923 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -2.70712	SlogP: 0.9641	Reactive groups: 0

Topological Properties
Globularity: 0.0443629	Sterimol/B1: 2.81509	Sterimol/B2: 3.45968	Sterimol/B3: 4.59565
Sterimol/B4: 5.58177	Sterimol/L: 19.1055

Surface and Volume Properties
Accessible surface: 602.349	Positive charged surface: 403.385	Negative charged surface: 198.965	Volume: 303.375
Hydrophobic surface: 424.13	Hydrophilic surface: 178.219

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.