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MMsINC code: MMs03477274

Type: Ionized
Formula: C₂₁H₃₃N₂O₃+

SMILES:

O(C)c1ccc(cc1)C1(O)CC[NH+](CC1)CC(=O)N1CCCCC1CC

InChI:

InChI=1/C21H32N2O3/c1-3-18-6-4-5-13-23(18)20(24)16-22-14-11-21(25,12-15-22)17-7-9-19(26-2)10-8-17/h7-10,18,25H,3-6,11-16H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1151 kcal/mol

Physical Properties
Molecular Weight: 361.506 g/mol	logS: -2.98187	SlogP: 1.6641	Reactive groups: 0

Topological Properties
Globularity: 0.0521448	Sterimol/B1: 2.42784	Sterimol/B2: 2.89454	Sterimol/B3: 4.76754
Sterimol/B4: 7.5049	Sterimol/L: 19.6626

Surface and Volume Properties
Accessible surface: 664.453	Positive charged surface: 530.594	Negative charged surface: 133.859	Volume: 379.125
Hydrophobic surface: 569.386	Hydrophilic surface: 95.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03477273
PUBCHEM-ZINC05984879