MMsINC Database Search


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MMsINC code: MMs02302903

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)CC[NH+](CCCC)CCCC

InChI:

InChI=1/C16H26N2O2/c1-3-5-12-17(13-6-4-2)14-11-15-7-9-16(10-8-15)18(19)20/h7-10H,3-6,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0131 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -4.17204	SlogP: 2.62237	Reactive groups: 0

Topological Properties
Globularity: 0.0643393	Sterimol/B1: 2.46121	Sterimol/B2: 2.54034	Sterimol/B3: 4.07044
Sterimol/B4: 10.5254	Sterimol/L: 16.2757

Surface and Volume Properties
Accessible surface: 596.325	Positive charged surface: 394.939	Negative charged surface: 201.387	Volume: 307.375
Hydrophobic surface: 459.569	Hydrophilic surface: 136.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02302902
NCID-ZINC01666780