MMsINC Database Search


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MMsINC code: MMs03396697

Type: Ionized
Formula: C₁₈H₂₈N₃O₃+

SMILES:

O(C(=O)C(NC(=O)N1CC[NH+](CC1)Cc1ccccc1)C(C)C)C

InChI:

InChI=1/C18H27N3O3/c1-14(2)16(17(22)24-3)19-18(23)21-11-9-20(10-12-21)13-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,19,23)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1718 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -2.4275	SlogP: 0.5607	Reactive groups: 0

Topological Properties
Globularity: 0.0579469	Sterimol/B1: 3.1274	Sterimol/B2: 3.77099	Sterimol/B3: 3.96858
Sterimol/B4: 6.52897	Sterimol/L: 18.7951

Surface and Volume Properties
Accessible surface: 631.949	Positive charged surface: 469.816	Negative charged surface: 162.133	Volume: 344.5
Hydrophobic surface: 514.264	Hydrophilic surface: 117.685

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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Parent related molecule:

MMs03396696
PUBCHEM-ZINC05817469