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MMsINC code: MMs03030258

Type: Ionized
Formula: C₂₂H₃₀NO+

SMILES:

Oc1cc(ccc1)C1(CCC[NH+](C1)CCc1ccccc1)CCC

InChI:

InChI=1/C22H29NO/c1-2-13-22(20-10-6-11-21(24)17-20)14-7-15-23(18-22)16-12-19-8-4-3-5-9-19/h3-6,8-11,17,24H,2,7,12-16,18H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7971 kcal/mol

Physical Properties
Molecular Weight: 324.488 g/mol	logS: -4.41998	SlogP: 3.35147	Reactive groups: 0

Topological Properties
Globularity: 0.163313	Sterimol/B1: 2.34229	Sterimol/B2: 3.59399	Sterimol/B3: 6.32681
Sterimol/B4: 7.66496	Sterimol/L: 17.9131

Surface and Volume Properties
Accessible surface: 626.123	Positive charged surface: 425.869	Negative charged surface: 200.254	Volume: 360.75
Hydrophobic surface: 545.311	Hydrophilic surface: 80.812

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03030257
PUBCHEM-ZINC03637879