MMsINC Database Search


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MMsINC code: MMs02004519

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NCC(C)C

InChI:

InChI=1/C20H25N3O4/c1-14(2)11-21-20(26)19(25)16-12-23(17-6-4-3-5-15(16)17)13-18(24)22-7-9-27-10-8-22/h3-6,12,14H,7-11,13H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7577 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -3.13508	SlogP: 1.7214	Reactive groups: 0

Topological Properties
Globularity: 0.0467124	Sterimol/B1: 2.84422	Sterimol/B2: 4.4434	Sterimol/B3: 4.7429
Sterimol/B4: 7.77721	Sterimol/L: 17.2978

Surface and Volume Properties
Accessible surface: 661.397	Positive charged surface: 458.554	Negative charged surface: 197.147	Volume: 359.875
Hydrophobic surface: 503.068	Hydrophilic surface: 158.329

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.