MMsINC Database Search


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MMsINC code: MMs00897403

Type: Neutral
Formula: C₁₉H₂₅N₃O₅

SMILES:

O(CC)c1cc2c(NC(=O)N(CCCN3CCCC3=O)C2=O)cc1OCC

InChI:

InChI=1/C19H25N3O5/c1-3-26-15-11-13-14(12-16(15)27-4-2)20-19(25)22(18(13)24)10-6-9-21-8-5-7-17(21)23/h11-12H,3-10H2,1-2H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4179 kcal/mol

Physical Properties
Molecular Weight: 375.425 g/mol	logS: -3.08797	SlogP: 2.4842	Reactive groups: 0

Topological Properties
Globularity: 0.0706168	Sterimol/B1: 2.49839	Sterimol/B2: 4.03364	Sterimol/B3: 4.17822
Sterimol/B4: 8.93696	Sterimol/L: 18.5675

Surface and Volume Properties
Accessible surface: 671.826	Positive charged surface: 487.03	Negative charged surface: 184.796	Volume: 354.75
Hydrophobic surface: 482.41	Hydrophilic surface: 189.416

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.