MMsINC Database Search


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MMsINC code: MMs00257132

Type: Neutral
Formula: C₂₄H₂₁N₃O₄

SMILES:

O(C(=O)c1ccncc1)CCNc1c2c(ncc1C(OCC)=O)c1c(cc2)cccc1

InChI:

InChI=1/C24H21N3O4/c1-2-30-24(29)20-15-27-21-18-6-4-3-5-16(18)7-8-19(21)22(20)26-13-14-31-23(28)17-9-11-25-12-10-17/h3-12,15H,2,13-14H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.837 kcal/mol

Physical Properties
Molecular Weight: 415.449 g/mol	logS: -5.27463	SlogP: 4.2286	Reactive groups: 0

Topological Properties
Globularity: 0.0406387	Sterimol/B1: 2.54621	Sterimol/B2: 2.81335	Sterimol/B3: 4.30047
Sterimol/B4: 13.9216	Sterimol/L: 17.1957

Surface and Volume Properties
Accessible surface: 704.27	Positive charged surface: 479.694	Negative charged surface: 209.465	Volume: 397.125
Hydrophobic surface: 572.459	Hydrophilic surface: 131.811

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.