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MMsINC code: MMs00766753

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)NC1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C21H25N3O3/c1-27-20(25)18-9-5-6-10-19(18)23-21(26)22-17-11-13-24(14-12-17)15-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9128 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.02809	SlogP: 3.5257	Reactive groups: 0

Topological Properties
Globularity: 0.0880484	Sterimol/B1: 2.11967	Sterimol/B2: 3.48757	Sterimol/B3: 5.51113
Sterimol/B4: 8.50601	Sterimol/L: 17.4795

Surface and Volume Properties
Accessible surface: 663.951	Positive charged surface: 470.693	Negative charged surface: 193.258	Volume: 362.625
Hydrophobic surface: 579.233	Hydrophilic surface: 84.718

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

MMs00766754
CHEMBRIDGE-ZINC04258257