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ASINEX-ZINC04873965

MMsINC code: MMs00391465

Type: Ionized
Formula: C₂₃H₂₉N₆O+

SMILES:

O(C)c1ccc(cc1)Cn1nnnc1C(N1CC[NH+](CC1)CC=C)c1ccccc1

InChI:

InChI=1/C23H28N6O/c1-3-13-27-14-16-28(17-15-27)22(20-7-5-4-6-8-20)23-24-25-26-29(23)18-19-9-11-21(30-2)12-10-19/h3-12,22H,1,13-18H2,2H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5181 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.526 g/mol	logS: -3.03749	SlogP: 1.5678	Reactive groups: 0

Topological Properties
Globularity: 0.184143	Sterimol/B1: 3.86533	Sterimol/B2: 3.90982	Sterimol/B3: 5.78616
Sterimol/B4: 10.8532	Sterimol/L: 14.801

Surface and Volume Properties
Accessible surface: 699.444	Positive charged surface: 466.826	Negative charged surface: 199.255	Volume: 415.75
Hydrophobic surface: 580.65	Hydrophilic surface: 118.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00391464
ASINEX-ZINC04873965