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COMGENEX-ZINC06683436

MMsINC code: MMs01181604

Type: Neutral
Formula: C₂₂H₃₃N₂O₃+

SMILES:

O1CC[NH+](CC1)CCN(CC1CCC=CC1)C(=O)C(OC)c1ccccc1

InChI:

InChI=1/C22H32N2O3/c1-26-21(20-10-6-3-7-11-20)22(25)24(18-19-8-4-2-5-9-19)13-12-23-14-16-27-17-15-23/h2-4,6-7,10-11,19,21H,5,8-9,12-18H2,1H3/p+1/t19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.89 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.517 g/mol	logS: -2.74269	SlogP: 1.5696	Reactive groups: 0

Topological Properties
Globularity: 0.254181	Sterimol/B1: 2.18964	Sterimol/B2: 2.26083	Sterimol/B3: 7.29773
Sterimol/B4: 10.8788	Sterimol/L: 14.5012

Surface and Volume Properties
Accessible surface: 669.686	Positive charged surface: 520.725	Negative charged surface: 148.961	Volume: 394.375
Hydrophobic surface: 573.696	Hydrophilic surface: 95.99

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01181605
COMGENEX-ZINC06683436