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MMsINC code: MMs03571226

Type: Ionized
Formula: C₁₉H₃₀N₃+

SMILES:

[NH2+](Cc1cn[nH]c1-c1ccc(cc1)C)CC(CCCC)CC

InChI:

InChI=1/C19H29N3/c1-4-6-7-16(5-2)12-20-13-18-14-21-22-19(18)17-10-8-15(3)9-11-17/h8-11,14,16,20H,4-7,12-13H2,1-3H3,(H,21,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5317 kcal/mol

Physical Properties
Molecular Weight: 300.47 g/mol	logS: -5.19776	SlogP: 3.93132	Reactive groups: 0

Topological Properties
Globularity: 0.253187	Sterimol/B1: 2.27409	Sterimol/B2: 5.39838	Sterimol/B3: 6.98347
Sterimol/B4: 8.01055	Sterimol/L: 14.9635

Surface and Volume Properties
Accessible surface: 627.028	Positive charged surface: 472.074	Negative charged surface: 154.954	Volume: 341.5
Hydrophobic surface: 509.977	Hydrophilic surface: 117.051

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

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:

MMs03571225
PUBCHEM-ZINC06160095