MMsINC Database Search


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MMsINC code: MMs02852021

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O(CC[NH+](CC(=O)Nc1c(cc(cc1C)C)C)CC)C

InChI:

InChI=1/C16H26N2O2/c1-6-18(7-8-20-5)11-15(19)17-16-13(3)9-12(2)10-14(16)4/h9-10H,6-8,11H2,1-5H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1886 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -2.72518	SlogP: 1.10156	Reactive groups: 0

Topological Properties
Globularity: 0.0734036	Sterimol/B1: 2.02372	Sterimol/B2: 2.97148	Sterimol/B3: 5.33198
Sterimol/B4: 7.10186	Sterimol/L: 14.8432

Surface and Volume Properties
Accessible surface: 553.95	Positive charged surface: 428.391	Negative charged surface: 125.559	Volume: 307.75
Hydrophobic surface: 496.167	Hydrophilic surface: 57.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02852020
PUBCHEM-ZINC02015734