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MMsINC code: MMs03193072

Type: Ionized
Formula: C₁₅H₂₃N₂O+

SMILES:

O=C(NCc1ccccc1)CC[NH+]1CCCCC1

InChI:

InChI=1/C15H22N2O/c18-15(9-12-17-10-5-2-6-11-17)16-13-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9886 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -2.04058	SlogP: 1.0281	Reactive groups: 0

Topological Properties
Globularity: 0.0543629	Sterimol/B1: 3.08321	Sterimol/B2: 3.17091	Sterimol/B3: 4.04328
Sterimol/B4: 4.97144	Sterimol/L: 16.8025

Surface and Volume Properties
Accessible surface: 537.515	Positive charged surface: 396.282	Negative charged surface: 141.232	Volume: 272
Hydrophobic surface: 462.475	Hydrophilic surface: 75.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03193071
PUBCHEM-ZINC05047592