MMsINC Database Search


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MMsINC code: MMs03424094

Type: Neutral
Formula: C₂₁H₂₄N₄O₄

SMILES:

O=C\1N(CC)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C21H24N4O4/c1-4-23(5-2)18(26)13-24-12-14(15-9-7-8-10-17(15)24)11-16-19(27)22-21(29)25(6-3)20(16)28/h7-12H,4-6,13H2,1-3H3,(H,22,27,29)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8612 kcal/mol

Physical Properties
Molecular Weight: 396.447 g/mol	logS: -3.93723	SlogP: 2.2578	Reactive groups: 0

Topological Properties
Globularity: 0.0859837	Sterimol/B1: 4.32748	Sterimol/B2: 4.33617	Sterimol/B3: 4.38926
Sterimol/B4: 7.72314	Sterimol/L: 17.9718

Surface and Volume Properties
Accessible surface: 669.875	Positive charged surface: 427.971	Negative charged surface: 235.937	Volume: 374.75
Hydrophobic surface: 455.277	Hydrophilic surface: 214.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.