MMsINC Database Search


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MMsINC code: MMs01497215

Type: Neutral
Formula: C₁₆H₂₄N₃O₃+

SMILES:

O(CC)C(=O)N1CC[NH+](CC1)C(C(=O)Nc1ccccc1)C

InChI:

InChI=1/C16H23N3O3/c1-3-22-16(21)19-11-9-18(10-12-19)13(2)15(20)17-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,17,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.087 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.40713	SlogP: 0.3706	Reactive groups: 0

Topological Properties
Globularity: 0.0425099	Sterimol/B1: 2.73105	Sterimol/B2: 3.70542	Sterimol/B3: 4.1274
Sterimol/B4: 4.75913	Sterimol/L: 19.7264

Surface and Volume Properties
Accessible surface: 587.505	Positive charged surface: 419.179	Negative charged surface: 168.326	Volume: 309
Hydrophobic surface: 469.829	Hydrophilic surface: 117.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01497216
ENAMINE-ZINC03538035