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ASINEX-ZINC04132799

MMsINC code: MMs00308723

Type: Ionized
Formula: C₂₃H₂₉N₃O₂+2

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)C[NH2+]C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H27N3O2/c1-28-21-8-7-18-13-19(23(27)25-22(18)14-21)15-24-20-9-11-26(12-10-20)16-17-5-3-2-4-6-17/h2-8,13-14,20,24H,9-12,15-16H2,1H3,(H,25,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.964 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -4.21149	SlogP: 1.108	Reactive groups: 0

Topological Properties
Globularity: 0.0330369	Sterimol/B1: 3.69114	Sterimol/B2: 3.89222	Sterimol/B3: 4.13752
Sterimol/B4: 5.41258	Sterimol/L: 22.1528

Surface and Volume Properties
Accessible surface: 690.107	Positive charged surface: 502.907	Negative charged surface: 187.2	Volume: 391
Hydrophobic surface: 585.898	Hydrophilic surface: 104.209

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

MMs00308722
ASINEX-ZINC04132799