MMsINC Database Search


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MMsINC code: MMs03039620

Type: Ionized
Formula: C₁₄H₂₃N₂O₃+

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)C(N)C(OCC)=O

InChI:

InChI=1/C14H22N2O3/c1-4-18-14(17)13(15)11-5-7-12(8-6-11)19-10-9-16(2)3/h5-8,13H,4,9-10,15H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5235 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -1.70906	SlogP: -0.1317	Reactive groups: 0

Topological Properties
Globularity: 0.0774364	Sterimol/B1: 2.26686	Sterimol/B2: 3.70565	Sterimol/B3: 3.73698
Sterimol/B4: 7.85641	Sterimol/L: 15.8748

Surface and Volume Properties
Accessible surface: 570.868	Positive charged surface: 447.456	Negative charged surface: 123.413	Volume: 281
Hydrophobic surface: 404.999	Hydrophilic surface: 165.869

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:

MMs03039619
PUBCHEM-ZINC03677761