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ASINEX-ZINC04984457

MMsINC code: MMs00422195

Type: Ionized
Formula: C₂₂H₃₂N₃O₂+

SMILES:

O=C1NCC2[NH+](C(C1)CCC2)CC(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H31N3O2/c26-21-14-19-7-4-8-20(15-23-21)25(19)16-22(27)24-11-9-18(10-12-24)13-17-5-2-1-3-6-17/h1-3,5-6,18-20H,4,7-16H2,(H,23,26)/p+1/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6753 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -3.25963	SlogP: 0.79357	Reactive groups: 0

Topological Properties
Globularity: 0.0719439	Sterimol/B1: 2.61774	Sterimol/B2: 3.63576	Sterimol/B3: 4.6992
Sterimol/B4: 6.67108	Sterimol/L: 18.7019

Surface and Volume Properties
Accessible surface: 648.284	Positive charged surface: 473.016	Negative charged surface: 175.269	Volume: 380.375
Hydrophobic surface: 558.234	Hydrophilic surface: 90.05

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:

MMs00422194
ASINEX-ZINC04984457