MMsINC Database Search


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MMsINC code: MMs00243105

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

o1nc(C)c(C(=O)N(CC(=O)NC2CCCCC2)c2cc(ccc2)C)c1C

InChI:

InChI=1/C21H27N3O3/c1-14-8-7-11-18(12-14)24(21(26)20-15(2)23-27-16(20)3)13-19(25)22-17-9-5-4-6-10-17/h7-8,11-12,17H,4-6,9-10,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1402 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -4.63964	SlogP: 3.69556	Reactive groups: 0

Topological Properties
Globularity: 0.16936	Sterimol/B1: 2.42204	Sterimol/B2: 4.71999	Sterimol/B3: 5.15858
Sterimol/B4: 9.14762	Sterimol/L: 15.6717

Surface and Volume Properties
Accessible surface: 640.282	Positive charged surface: 418.554	Negative charged surface: 221.728	Volume: 367.375
Hydrophobic surface: 561.977	Hydrophilic surface: 78.305

Pharmacophoric Properties
Hydrogen bond donors: 1	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.