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MMsINC code: MMs00811309

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O1C(C[NH+](CC1C)CCCCOc1ccccc1-c1ccccc1)C

InChI:

InChI=1/C22H29NO2/c1-18-16-23(17-19(2)25-18)14-8-9-15-24-22-13-7-6-12-21(22)20-10-4-3-5-11-20/h3-7,10-13,18-19H,8-9,14-17H2,1-2H3/p+1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4649 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -5.08458	SlogP: 3.2047	Reactive groups: 0

Topological Properties
Globularity: 0.0392766	Sterimol/B1: 2.59477	Sterimol/B2: 4.18831	Sterimol/B3: 4.4613
Sterimol/B4: 7.97617	Sterimol/L: 18.0196

Surface and Volume Properties
Accessible surface: 682.516	Positive charged surface: 484.565	Negative charged surface: 195.992	Volume: 371.375
Hydrophobic surface: 615.456	Hydrophilic surface: 67.06

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

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:

MMs00811308
CHEMBRIDGE-ZINC04915325