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MMsINC code: MMs02233857

Type: Ionized
Formula: C₁₆H₂₆N₃O₂+

SMILES:

O=C(NCC[NH+](CC)CC)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C16H25N3O2/c1-4-15(20)18-14-9-7-13(8-10-14)16(21)17-11-12-19(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3,(H,17,21)(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3395 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -2.47015	SlogP: 0.6896	Reactive groups: 0

Topological Properties
Globularity: 0.0230683	Sterimol/B1: 3.35348	Sterimol/B2: 3.48948	Sterimol/B3: 3.56993
Sterimol/B4: 5.58302	Sterimol/L: 19.8226

Surface and Volume Properties
Accessible surface: 603.755	Positive charged surface: 434.052	Negative charged surface: 169.703	Volume: 312.75
Hydrophobic surface: 437.754	Hydrophilic surface: 166.001

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02233856
NCID-ZINC01574850