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ASINEX-ZINC04855582

MMsINC code: MMs00384423

Type: Ionized
Formula: C₂₂H₂₉N₆O₂+

SMILES:

O(C)c1ccc(N2CC[NH+](CC2)C(c2ccccc2)c2nnnn2CCOC)cc1

InChI:

InChI=1/C22H28N6O2/c1-29-17-16-28-22(23-24-25-28)21(18-6-4-3-5-7-18)27-14-12-26(13-15-27)19-8-10-20(30-2)11-9-19/h3-11,21H,12-17H2,1-2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.823 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -2.73986	SlogP: 1.1845	Reactive groups: 0

Topological Properties
Globularity: 0.0658752	Sterimol/B1: 2.48718	Sterimol/B2: 4.7826	Sterimol/B3: 5.85086
Sterimol/B4: 5.898	Sterimol/L: 20.9747

Surface and Volume Properties
Accessible surface: 696.854	Positive charged surface: 507.289	Negative charged surface: 155.63	Volume: 410
Hydrophobic surface: 623.182	Hydrophilic surface: 73.672

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:

MMs00384422
ASINEX-ZINC04855582