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MMsINC code: MMs03884637

Type: Ionized
Formula: C₂₃H₃₁N₂+

SMILES:

[NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)C1CCCCCCC1

InChI:

InChI=1/C23H30N2/c1-2-25-22-13-9-8-12-20(22)21-16-18(14-15-23(21)25)17-24-19-10-6-4-3-5-7-11-19/h8-9,12-16,19,24H,2-7,10-11,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9528 kcal/mol

Physical Properties
Molecular Weight: 335.515 g/mol	logS: -5.96037	SlogP: 5.5235	Reactive groups: 0

Topological Properties
Globularity: 0.0551569	Sterimol/B1: 2.41141	Sterimol/B2: 2.64377	Sterimol/B3: 5.07529
Sterimol/B4: 8.09927	Sterimol/L: 17.3516

Surface and Volume Properties
Accessible surface: 642.807	Positive charged surface: 452.48	Negative charged surface: 178.653	Volume: 372.125
Hydrophobic surface: 599.979	Hydrophilic surface: 42.828

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03884636
PUBCHEM-ZINC06871173