MMsINC Database Search


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MMsINC code: MMs02302948

Type: Ionized
Formula: C₁₄H₂₃N₂O₂+

SMILES:

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

InChI:

InChI=1/C14H22N2O2/c1-3-10-15(11-4-2)12-9-13-5-7-14(8-6-13)16(17)18/h5-8H,3-4,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.449 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -3.1416	SlogP: 1.84217	Reactive groups: 0

Topological Properties
Globularity: 0.061858	Sterimol/B1: 2.37761	Sterimol/B2: 2.78536	Sterimol/B3: 3.5218
Sterimol/B4: 8.86833	Sterimol/L: 14.9366

Surface and Volume Properties
Accessible surface: 530.905	Positive charged surface: 336.556	Negative charged surface: 194.349	Volume: 271.25
Hydrophobic surface: 394.317	Hydrophilic surface: 136.588

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:

MMs02302947
NCID-ZINC01666811