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ASINEX-ZINC04886115

MMsINC code: MMs00394230

Type: Ionized
Formula: C₂₃H₂₇N₂O+

SMILES:

O=C(NC1CC2[NH+](C(C1)CC2)Cc1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C23H26N2O/c26-23(14-11-18-7-3-1-4-8-18)24-20-15-21-12-13-22(16-20)25(21)17-19-9-5-2-6-10-19/h1-11,14,20-22H,12-13,15-17H2,(H,24,26)/p+1/b14-11+/t20-,21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8122 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -4.78299	SlogP: 2.8609	Reactive groups: 0

Topological Properties
Globularity: 0.0482711	Sterimol/B1: 2.50442	Sterimol/B2: 3.13052	Sterimol/B3: 4.3876
Sterimol/B4: 8.16516	Sterimol/L: 19.3193

Surface and Volume Properties
Accessible surface: 660.355	Positive charged surface: 417.505	Negative charged surface: 242.85	Volume: 369.5
Hydrophobic surface: 605.146	Hydrophilic surface: 55.209

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

MMs00394229
ASINEX-ZINC04886115