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ASINEX-ZINC01406347

MMsINC code: MMs00253502

Type: Ionized
Formula: C₂₂H₂₈N₇O₂+

SMILES:

O(C)c1cc(N2CC[NH+](CC2)Cc2nc(nc(n2)N)Nc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C22H27N7O2/c1-30-18-8-6-16(7-9-18)24-22-26-20(25-21(23)27-22)15-28-10-12-29(13-11-28)17-4-3-5-19(14-17)31-2/h3-9,14H,10-13,15H2,1-2H3,(H3,23,24,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6641 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.513 g/mol	logS: -4.64511	SlogP: 1.3861	Reactive groups: 0

Topological Properties
Globularity: 0.0913557	Sterimol/B1: 2.55791	Sterimol/B2: 4.18602	Sterimol/B3: 5.87805
Sterimol/B4: 7.91074	Sterimol/L: 22.0617

Surface and Volume Properties
Accessible surface: 752.215	Positive charged surface: 579.315	Negative charged surface: 172.9	Volume: 416.5
Hydrophobic surface: 571.381	Hydrophilic surface: 180.834

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00253501
ASINEX-ZINC01406347