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MMsINC code: MMs00552421

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

OC1(CC([NH+](CC1C)C)C)CC(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H29NO2/c1-17-15-23(3)18(2)14-21(17,24)16-22(25,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,24-25H,14-16H2,1-3H3/p+1/t17-,18+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2483 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -3.87789	SlogP: 2.2982	Reactive groups: 0

Topological Properties
Globularity: 0.21603	Sterimol/B1: 4.10291	Sterimol/B2: 4.13553	Sterimol/B3: 4.50621
Sterimol/B4: 7.79035	Sterimol/L: 14.1829

Surface and Volume Properties
Accessible surface: 576.197	Positive charged surface: 407.653	Negative charged surface: 168.544	Volume: 367.375
Hydrophobic surface: 472.116	Hydrophilic surface: 104.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00552420
CHEMBLOCK-ZINC04474069