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COMGENEX-ZINC04795563

MMsINC code: MMs01161517

Type: Ionized
Formula: C₂₂H₃₃N₂O₂+

SMILES:

O(CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1)C1CCCCC1)C

InChI:

InChI=1/C22H32N2O2/c1-26-18-22(25)17-24(20-11-6-3-7-12-20)16-21-13-8-14-23(21)15-19-9-4-2-5-10-19/h2,4-5,8-10,13-14,20,22,25H,3,6-7,11-12,15-18H2,1H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5298 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 357.518 g/mol	logS: -2.90123	SlogP: 2.7941	Reactive groups: 0

Topological Properties
Globularity: 0.14697	Sterimol/B1: 3.73876	Sterimol/B2: 4.17668	Sterimol/B3: 5.87229
Sterimol/B4: 7.46951	Sterimol/L: 16.4894

Surface and Volume Properties
Accessible surface: 646.664	Positive charged surface: 499.97	Negative charged surface: 146.694	Volume: 388
Hydrophobic surface: 589.421	Hydrophilic surface: 57.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01161516
COMGENEX-ZINC04795563