MMsINC Database Search


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MMsINC code: MMs01153341

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

o1cccc1C(=O)N(CCCC)CC(=O)NCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C20H25N3O4/c1-3-4-11-23(20(26)17-6-5-12-27-17)14-19(25)21-13-18(24)22-16-9-7-15(2)8-10-16/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7719 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -4.86371	SlogP: 2.58522	Reactive groups: 0

Topological Properties
Globularity: 0.0442877	Sterimol/B1: 2.26187	Sterimol/B2: 2.87475	Sterimol/B3: 4.3462
Sterimol/B4: 10.2845	Sterimol/L: 19.8285

Surface and Volume Properties
Accessible surface: 689.732	Positive charged surface: 442.518	Negative charged surface: 247.214	Volume: 362.375
Hydrophobic surface: 546.936	Hydrophilic surface: 142.796

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.