MMsINC Database Search


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MMsINC code: MMs03039632

Type: Ionized
Formula: C₁₅H₂₅N₂O₄+

SMILES:

O(CC[NH+](C)C)c1ccc(cc1OC)C(N)C(OCC)=O

InChI:

InChI=1/C15H24N2O4/c1-5-20-15(18)14(16)11-6-7-12(13(10-11)19-4)21-9-8-17(2)3/h6-7,10,14H,5,8-9,16H2,1-4H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4387 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -1.75944	SlogP: -0.1231	Reactive groups: 0

Topological Properties
Globularity: 0.151416	Sterimol/B1: 2.41354	Sterimol/B2: 2.44063	Sterimol/B3: 5.93043
Sterimol/B4: 7.48131	Sterimol/L: 15.8716

Surface and Volume Properties
Accessible surface: 611.052	Positive charged surface: 507.443	Negative charged surface: 103.609	Volume: 305.75
Hydrophobic surface: 446.859	Hydrophilic surface: 164.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs03039631
PUBCHEM-ZINC03677767