MMsINC Database Search


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MMsINC code: MMs01312481

Type: Neutral
Formula: C₂₃H₂₅N₃O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2ccc(N(C(C)C)CC)cc2)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C23H25N3O5/c1-4-25(15(2)3)17-11-9-16(10-12-17)24-20(27)14-31-21(28)13-26-22(29)18-7-5-6-8-19(18)23(26)30/h5-12,15H,4,13-14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.778 kcal/mol

Physical Properties
Molecular Weight: 423.469 g/mol	logS: -5.24837	SlogP: 2.6992	Reactive groups: 1

Topological Properties
Globularity: 0.0260429	Sterimol/B1: 2.46062	Sterimol/B2: 3.15901	Sterimol/B3: 4.17479
Sterimol/B4: 6.75679	Sterimol/L: 22.4468

Surface and Volume Properties
Accessible surface: 738.806	Positive charged surface: 454.44	Negative charged surface: 284.366	Volume: 402
Hydrophobic surface: 500.577	Hydrophilic surface: 238.229

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.