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MMsINC code: MMs03637846

Type: Ionized
Formula: C₂₁H₂₉N₂O+

SMILES:

O(C)c1cc(N2CC[NH+](CC2)CCC(C)c2ccccc2)ccc1

InChI:

InChI=1/C21H28N2O/c1-18(19-7-4-3-5-8-19)11-12-22-13-15-23(16-14-22)20-9-6-10-21(17-20)24-2/h3-10,17-18H,11-16H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.975 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -3.93137	SlogP: 2.5939	Reactive groups: 0

Topological Properties
Globularity: 0.0590099	Sterimol/B1: 2.21891	Sterimol/B2: 4.28379	Sterimol/B3: 5.1018
Sterimol/B4: 5.96677	Sterimol/L: 19.0615

Surface and Volume Properties
Accessible surface: 644.928	Positive charged surface: 479.71	Negative charged surface: 165.218	Volume: 359.5
Hydrophobic surface: 587.029	Hydrophilic surface: 57.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03637845
PUBCHEM-ZINC06248210