MMsINC Database Search


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MMsINC code: MMs01258102

Type: Neutral
Formula: C₂₁H₂₈N₄O₄

SMILES:

O(CC)c1cc(ccc1OCCC)-c1nc2N(CCCC)C(=O)NC(=O)c2n1C

InChI:

InChI=1/C21H28N4O4/c1-5-8-11-25-19-17(20(26)23-21(25)27)24(4)18(22-19)14-9-10-15(29-12-6-2)16(13-14)28-7-3/h9-10,13H,5-8,11-12H2,1-4H3,(H,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5515 kcal/mol

Physical Properties
Molecular Weight: 400.479 g/mol	logS: -5.48113	SlogP: 4.1037	Reactive groups: 0

Topological Properties
Globularity: 0.087726	Sterimol/B1: 2.05264	Sterimol/B2: 3.71984	Sterimol/B3: 6.78846
Sterimol/B4: 9.12036	Sterimol/L: 18.4289

Surface and Volume Properties
Accessible surface: 722.303	Positive charged surface: 531.9	Negative charged surface: 190.403	Volume: 387.875
Hydrophobic surface: 515.759	Hydrophilic surface: 206.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.