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ASINEX-ZINC04909460

MMsINC code: MMs00403076

Type: Ionized
Formula: C₂₁H₃₂N₃O₂+

SMILES:

O=C(NC1CC[NH+](CC1)CC(=O)N1CCCCC1C)c1ccccc1C

InChI:

InChI=1/C21H31N3O2/c1-16-7-3-4-9-19(16)21(26)22-18-10-13-23(14-11-18)15-20(25)24-12-6-5-8-17(24)2/h3-4,7,9,17-18H,5-6,8,10-15H2,1-2H3,(H,22,26)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1203 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -3.57875	SlogP: 1.17312	Reactive groups: 0

Topological Properties
Globularity: 0.0506527	Sterimol/B1: 2.51974	Sterimol/B2: 2.69729	Sterimol/B3: 4.89877
Sterimol/B4: 6.36808	Sterimol/L: 20.1272

Surface and Volume Properties
Accessible surface: 665.212	Positive charged surface: 497.701	Negative charged surface: 167.511	Volume: 378.25
Hydrophobic surface: 581.331	Hydrophilic surface: 83.881

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:

MMs00403075
ASINEX-ZINC04909460