MMsINC Database Search


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MMsINC code: MMs00416289

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1OC)CCNc1nc(cc(OCC)n1)C

InChI:

InChI=1/C17H23N3O3/c1-5-23-16-10-12(2)19-17(20-16)18-9-8-13-6-7-14(21-3)15(11-13)22-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3803 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.61831	SlogP: 2.85549	Reactive groups: 0

Topological Properties
Globularity: 0.128044	Sterimol/B1: 1.97099	Sterimol/B2: 4.51547	Sterimol/B3: 5.07018
Sterimol/B4: 8.69312	Sterimol/L: 17.2875

Surface and Volume Properties
Accessible surface: 628.219	Positive charged surface: 487.304	Negative charged surface: 140.914	Volume: 321
Hydrophobic surface: 522.327	Hydrophilic surface: 105.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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.