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MMsINC code: MMs02500969

Type: Ionized
Formula: C₂₂H₃₀NO₄+

SMILES:

O(C)c1cc(ccc1OC)CCC1[NH+](CCc2c1cc(OC)c(OC)c2)C

InChI:

InChI=1/C22H29NO4/c1-23-11-10-16-13-21(26-4)22(27-5)14-17(16)18(23)8-6-15-7-9-19(24-2)20(12-15)25-3/h7,9,12-14,18H,6,8,10-11H2,1-5H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.386 kcal/mol

Physical Properties
Molecular Weight: 372.485 g/mol	logS: -3.64847	SlogP: 2.56114	Reactive groups: 0

Topological Properties
Globularity: 0.0929587	Sterimol/B1: 2.40588	Sterimol/B2: 3.17342	Sterimol/B3: 5.16233
Sterimol/B4: 10.2067	Sterimol/L: 17.6974

Surface and Volume Properties
Accessible surface: 664.599	Positive charged surface: 564.989	Negative charged surface: 99.61	Volume: 386.75
Hydrophobic surface: 605.758	Hydrophilic surface: 58.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02500968
NCID-ZINC05811653