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MMsINC code: MMs02290086

Type: Ionized
Formula: C₁₄H₂₅N₃O+2

SMILES:

O=C(N(CCCC[NH3+])CCC[NH3+])c1ccccc1

InChI:

InChI=1/C14H23N3O/c15-9-4-5-11-17(12-6-10-16)14(18)13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12,15-16H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3297 kcal/mol

Physical Properties
Molecular Weight: 251.374 g/mol	logS: -1.36427	SlogP: -0.2171	Reactive groups: 0

Topological Properties
Globularity: 0.0881006	Sterimol/B1: 2.29552	Sterimol/B2: 3.29109	Sterimol/B3: 4.04166
Sterimol/B4: 8.27316	Sterimol/L: 15.0547

Surface and Volume Properties
Accessible surface: 542.75	Positive charged surface: 435.813	Negative charged surface: 106.937	Volume: 277.5
Hydrophobic surface: 353.072	Hydrophilic surface: 189.678

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

MMs02290085
NCID-ZINC01650374