MMsINC Database Search


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MMsINC code: MMs03382145

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O1CCN(CC1)CN1C(=O)C(NC1=O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H21N3O3/c24-18-20(16-7-3-1-4-8-16,17-9-5-2-6-10-17)21-19(25)23(18)15-22-11-13-26-14-12-22/h1-10H,11-15H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9064 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.46516	SlogP: 2.0832	Reactive groups: 0

Topological Properties
Globularity: 0.17856	Sterimol/B1: 2.15803	Sterimol/B2: 3.43457	Sterimol/B3: 5.21674
Sterimol/B4: 8.74825	Sterimol/L: 15.1876

Surface and Volume Properties
Accessible surface: 581.809	Positive charged surface: 377.027	Negative charged surface: 204.782	Volume: 335.375
Hydrophobic surface: 496.208	Hydrophilic surface: 85.601

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.