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NCID-ZINC01569401

MMsINC code: MMs02230042

Type: Ionized
Formula: C₂₂H₂₈NO₂+

SMILES:

O(C(C)c1ccccc1)C(=O)CC([NH+]1CCCCC1)c1ccccc1

InChI:

InChI=1/C22H27NO2/c1-18(19-11-5-2-6-12-19)25-22(24)17-21(20-13-7-3-8-14-20)23-15-9-4-10-16-23/h2-3,5-8,11-14,18,21H,4,9-10,15-17H2,1H3/p+1/t18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3958 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -4.37129	SlogP: 3.682	Reactive groups: 1

Topological Properties
Globularity: 0.130525	Sterimol/B1: 2.23536	Sterimol/B2: 2.52956	Sterimol/B3: 6.29506
Sterimol/B4: 8.67653	Sterimol/L: 16.4601

Surface and Volume Properties
Accessible surface: 631.648	Positive charged surface: 438.579	Negative charged surface: 193.069	Volume: 366.875
Hydrophobic surface: 580.191	Hydrophilic surface: 51.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02230041
NCID-ZINC01569401