MMsINC Database Search


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MMsINC code: MMs01436152

Type: Neutral
Formula: C₂₁H₂₅N₃O₅

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)Nc1ccc(N(C)C)cc1)=O

InChI:

InChI=1/C21H25N3O5/c1-4-28-18-8-6-5-7-17(18)21(27)22-13-20(26)29-14-19(25)23-15-9-11-16(12-10-15)24(2)3/h5-12H,4,13-14H2,1-3H3,(H,22,27)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.201 kcal/mol

Physical Properties
Molecular Weight: 399.447 g/mol	logS: -4.24061	SlogP: 2.063	Reactive groups: 1

Topological Properties
Globularity: 0.00844664	Sterimol/B1: 1.98009	Sterimol/B2: 3.02119	Sterimol/B3: 3.26224
Sterimol/B4: 8.84878	Sterimol/L: 22.9963

Surface and Volume Properties
Accessible surface: 731.813	Positive charged surface: 518.022	Negative charged surface: 213.791	Volume: 382.625
Hydrophobic surface: 576.522	Hydrophilic surface: 155.291

Pharmacophoric Properties
Hydrogen bond donors: 2	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.