MMsINC Database Search


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MMsINC code: MMs02994533

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O=C(NNC(=O)CCc1ccccc1)c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C20H23N3O3/c1-14(2)19(25)21-17-11-9-16(10-12-17)20(26)23-22-18(24)13-8-15-6-4-3-5-7-15/h3-7,9-12,14H,8,13H2,1-2H3,(H,21,25)(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.562 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.13978	SlogP: 2.67487	Reactive groups: 0

Topological Properties
Globularity: 0.0239783	Sterimol/B1: 2.22894	Sterimol/B2: 2.81525	Sterimol/B3: 4.46497
Sterimol/B4: 7.11969	Sterimol/L: 22.5174

Surface and Volume Properties
Accessible surface: 679.739	Positive charged surface: 406.37	Negative charged surface: 273.369	Volume: 348.25
Hydrophobic surface: 501.802	Hydrophilic surface: 177.937

Pharmacophoric Properties
Hydrogen bond donors: 3	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.