MMsINC Database Search


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MMsINC code: MMs00359864

Type: Ionized
Formula: C₁₉H₂₉N₂O₄+

SMILES:

O(C)c1ccc(cc1NC(=O)CC[NH+]1CC(CCC1)C(OCC)=O)C

InChI:

InChI=1/C19H28N2O4/c1-4-25-19(23)15-6-5-10-21(13-15)11-9-18(22)20-16-12-14(2)7-8-17(16)24-3/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H,20,22)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0784 kcal/mol

Physical Properties
Molecular Weight: 349.451 g/mol	logS: -2.91093	SlogP: 1.19022	Reactive groups: 0

Topological Properties
Globularity: 0.0372924	Sterimol/B1: 2.37451	Sterimol/B2: 5.16933	Sterimol/B3: 5.28261
Sterimol/B4: 5.78993	Sterimol/L: 20.9221

Surface and Volume Properties
Accessible surface: 679.35	Positive charged surface: 523.61	Negative charged surface: 155.74	Volume: 359.125
Hydrophobic surface: 562.598	Hydrophilic surface: 116.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00359863
ASINEX-ZINC04685699