MMsINC Database Search


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MMsINC code: MMs01417263

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)NC(=O)NCC

InChI:

InChI=1/C16H23N3O4/c1-4-17-16(22)18-14(20)11-23-15(21)12-7-9-13(10-8-12)19(5-2)6-3/h7-10H,4-6,11H2,1-3H3,(H2,17,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4001 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -3.07675	SlogP: 1.5353	Reactive groups: 0

Topological Properties
Globularity: 0.0172687	Sterimol/B1: 3.17518	Sterimol/B2: 3.21878	Sterimol/B3: 4.67115
Sterimol/B4: 4.9836	Sterimol/L: 20.7341

Surface and Volume Properties
Accessible surface: 626.233	Positive charged surface: 433.65	Negative charged surface: 192.584	Volume: 315.375
Hydrophobic surface: 396.635	Hydrophilic surface: 229.598

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.