MMsINC Database Search


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MMsINC code: MMs00790437

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O1CCN(CC1)C(=O)c1ccccc1NC(=O)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C21H23N3O4/c1-2-19(25)22-16-9-7-15(8-10-16)20(26)23-18-6-4-3-5-17(18)21(27)24-11-13-28-14-12-24/h3-10H,2,11-14H2,1H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.267 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.09771	SlogP: 2.7598	Reactive groups: 0

Topological Properties
Globularity: 0.0376855	Sterimol/B1: 2.85254	Sterimol/B2: 4.11752	Sterimol/B3: 4.37231
Sterimol/B4: 7.85173	Sterimol/L: 17.4864

Surface and Volume Properties
Accessible surface: 655.541	Positive charged surface: 440.578	Negative charged surface: 214.962	Volume: 362.5
Hydrophobic surface: 522.583	Hydrophilic surface: 132.958

Pharmacophoric Properties
Hydrogen bond donors: 2	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.