MMsINC Database Search


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MMsINC code: MMs00732367

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O1CCN(CC1)C(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2

InChI:

InChI=1/C21H25N3O4/c25-19(22-8-4-1-5-9-22)15-24-14-17(16-6-2-3-7-18(16)24)20(26)21(27)23-10-12-28-13-11-23/h2-3,6-7,14H,1,4-5,8-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.521 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -3.05249	SlogP: 1.9617	Reactive groups: 0

Topological Properties
Globularity: 0.062614	Sterimol/B1: 2.42386	Sterimol/B2: 3.48602	Sterimol/B3: 3.81023
Sterimol/B4: 10.3567	Sterimol/L: 16.943

Surface and Volume Properties
Accessible surface: 648.911	Positive charged surface: 475.794	Negative charged surface: 167.532	Volume: 367.125
Hydrophobic surface: 557.93	Hydrophilic surface: 90.981

Pharmacophoric Properties
Hydrogen bond donors: 0	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.