MMsINC Database Search


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MMsINC code: MMs01419547

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O(C(=O)c1cc(N(C)C)ccc1)CC(=O)NC(=O)NCC(C)C

InChI:

InChI=1/C16H23N3O4/c1-11(2)9-17-16(22)18-14(20)10-23-15(21)12-6-5-7-13(8-12)19(3)4/h5-8,11H,9-10H2,1-4H3,(H2,17,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.754 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -2.82587	SlogP: 1.3912	Reactive groups: 0

Topological Properties
Globularity: 0.0102788	Sterimol/B1: 2.38338	Sterimol/B2: 2.73022	Sterimol/B3: 3.66603
Sterimol/B4: 5.95045	Sterimol/L: 21.6252

Surface and Volume Properties
Accessible surface: 625.255	Positive charged surface: 452.15	Negative charged surface: 173.105	Volume: 315.625
Hydrophobic surface: 442.418	Hydrophilic surface: 182.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.