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ASINEX-ZINC04966721

MMsINC code: MMs00415528

Type: Ionized
Formula: C₂₂H₃₃N₂O₂+

SMILES:

O=C(C1CC[NH+](CC1)CC(=O)NC1CCCCC1C)c1ccc(cc1)C

InChI:

InChI=1/C22H32N2O2/c1-16-7-9-18(10-8-16)22(26)19-11-13-24(14-12-19)15-21(25)23-20-6-4-3-5-17(20)2/h7-10,17,19-20H,3-6,11-15H2,1-2H3,(H,23,25)/p+1/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7103 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 357.518 g/mol	logS: -4.19155	SlogP: 2.16752	Reactive groups: 0

Topological Properties
Globularity: 0.0380704	Sterimol/B1: 3.07801	Sterimol/B2: 3.13156	Sterimol/B3: 4.09401
Sterimol/B4: 6.49055	Sterimol/L: 20.3002

Surface and Volume Properties
Accessible surface: 674.097	Positive charged surface: 491.179	Negative charged surface: 182.918	Volume: 383.5
Hydrophobic surface: 582.271	Hydrophilic surface: 91.826

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

MMs00415527
ASINEX-ZINC04966721