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ASINEX-ZINC04882217

MMsINC code: MMs00393019

Type: Ionized
Formula: C₂₃H₃₀N₃O₃+

SMILES:

o1cccc1C(=O)N1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C23H29N3O3/c27-22(24-20-10-8-19(9-11-20)18-5-2-1-3-6-18)17-25-12-14-26(15-13-25)23(28)21-7-4-16-29-21/h4,7-11,16,18H,1-3,5-6,12-15,17H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9209 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -6.14334	SlogP: 2.3067	Reactive groups: 0

Topological Properties
Globularity: 0.0330877	Sterimol/B1: 2.76634	Sterimol/B2: 3.20547	Sterimol/B3: 4.3968
Sterimol/B4: 7.7762	Sterimol/L: 21.6685

Surface and Volume Properties
Accessible surface: 719.902	Positive charged surface: 510.639	Negative charged surface: 209.263	Volume: 399.5
Hydrophobic surface: 618.878	Hydrophilic surface: 101.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00393018
ASINEX-ZINC04882217