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PUBCHEM-ZINC05497943

MMsINC code: MMs03287225

Type: Ionized
Formula: C₂₂H₂₈NO₂+

SMILES:

O(C(=O)CC)C1CCC[NH+](C)C1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H27NO2/c1-3-20(24)25-19-15-10-16-23(2)22(19)21(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14,19,21-22H,3,10,15-16H2,1-2H3/p+1/t19-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6946 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -4.10555	SlogP: 2.8174	Reactive groups: 1

Topological Properties
Globularity: 0.260639	Sterimol/B1: 2.84652	Sterimol/B2: 5.68216	Sterimol/B3: 6.07092
Sterimol/B4: 6.62639	Sterimol/L: 15.0117

Surface and Volume Properties
Accessible surface: 593.404	Positive charged surface: 413.586	Negative charged surface: 179.818	Volume: 364.125
Hydrophobic surface: 524.221	Hydrophilic surface: 69.183

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:

MMs03287224
PUBCHEM-ZINC05497943