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MMsINC code: MMs00891581

Type: Ionized
Formula: C₂₂H₃₀NO₃+

SMILES:

O1CC[NH+](CC1)CC(C(O)(C)c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C22H29NO3/c1-3-26-20-11-9-19(10-12-20)22(2,24)21(18-7-5-4-6-8-18)17-23-13-15-25-16-14-23/h4-12,21,24H,3,13-17H2,1-2H3/p+1/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.85 kcal/mol

Physical Properties
Molecular Weight: 356.486 g/mol	logS: -3.72961	SlogP: 2.3032	Reactive groups: 0

Topological Properties
Globularity: 0.113816	Sterimol/B1: 3.99857	Sterimol/B2: 4.21176	Sterimol/B3: 4.98814
Sterimol/B4: 6.29151	Sterimol/L: 17.0309

Surface and Volume Properties
Accessible surface: 639.808	Positive charged surface: 469.707	Negative charged surface: 170.102	Volume: 378.625
Hydrophobic surface: 547.666	Hydrophilic surface: 92.142

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

MMs00891580
CHEMDIV-ZINC02922686