MMsINC Database Search


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MMsINC code: MMs01479595

Type: Neutral
Formula: C₂₀H₂₅N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OCCCC)=O)C(=O)NC12CCCC2

InChI:

InChI=1/C20H25N3O5/c1-2-3-12-28-17(25)14-6-8-15(9-7-14)21-16(24)13-23-18(26)20(22-19(23)27)10-4-5-11-20/h6-9H,2-5,10-13H2,1H3,(H,21,24)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.458 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -4.41277	SlogP: 2.4466	Reactive groups: 0

Topological Properties
Globularity: 0.0355252	Sterimol/B1: 2.67474	Sterimol/B2: 4.2528	Sterimol/B3: 4.87413
Sterimol/B4: 5.28704	Sterimol/L: 22.4465

Surface and Volume Properties
Accessible surface: 692.999	Positive charged surface: 472.15	Negative charged surface: 220.849	Volume: 367.75
Hydrophobic surface: 498.817	Hydrophilic surface: 194.182

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.