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ASINEX-ZINC02707312

MMsINC code: MMs00276671

Type: Ionized
Formula: C₂₃H₂₈N₃O₂+

SMILES:

O=C(N\C(=C\C=C\c1ccccc1)\C(=O)NCCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C23H27N3O2/c1-26(2)18-10-17-24-23(28)21(16-9-13-19-11-5-3-6-12-19)25-22(27)20-14-7-4-8-15-20/h3-9,11-16H,10,17-18H2,1-2H3,(H,24,28)(H,25,27)/p+1/b13-9+,21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4595 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -4.93739	SlogP: 1.6645	Reactive groups: 0

Topological Properties
Globularity: 0.0535931	Sterimol/B1: 3.51392	Sterimol/B2: 4.05894	Sterimol/B3: 4.55511
Sterimol/B4: 8.69653	Sterimol/L: 20.2745

Surface and Volume Properties
Accessible surface: 739.2	Positive charged surface: 500.922	Negative charged surface: 238.278	Volume: 397.25
Hydrophobic surface: 622.294	Hydrophilic surface: 116.906

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00276670
ASINEX-ZINC02707312