MMsINC Database Search


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MMsINC code: MMs01417230

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)NC(=O)NCc1ccccc1

InChI:

InChI=1/C21H25N3O4/c1-3-24(4-2)18-12-10-17(11-13-18)20(26)28-15-19(25)23-21(27)22-14-16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3,(H2,22,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.312 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.51744	SlogP: 2.982	Reactive groups: 0

Topological Properties
Globularity: 0.0201709	Sterimol/B1: 2.51412	Sterimol/B2: 2.84761	Sterimol/B3: 4.47787
Sterimol/B4: 7.03568	Sterimol/L: 23.459

Surface and Volume Properties
Accessible surface: 722.798	Positive charged surface: 463.091	Negative charged surface: 259.708	Volume: 373.875
Hydrophobic surface: 509.07	Hydrophilic surface: 213.728

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.