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PUBCHEM-ZINC05891434

MMsINC code: MMs03431862

Type: Ionized
Formula: C₂₀H₂₅N₆O₂+

SMILES:

O(C)c1cc2CC[NH+](Cc2cc1OC)Cc1cnc2nc(nc(N)c2c1C)N

InChI:

InChI=1/C20H24N6O2/c1-11-14(8-23-19-17(11)18(21)24-20(22)25-19)10-26-5-4-12-6-15(27-2)16(28-3)7-13(12)9-26/h6-8H,4-5,9-10H2,1-3H3,(H4,21,22,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.519 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.46 g/mol	logS: -4.84161	SlogP: 1.18879	Reactive groups: 0

Topological Properties
Globularity: 0.106059	Sterimol/B1: 2.936	Sterimol/B2: 3.29923	Sterimol/B3: 5.48601
Sterimol/B4: 8.60512	Sterimol/L: 18.0659

Surface and Volume Properties
Accessible surface: 648.88	Positive charged surface: 519.505	Negative charged surface: 123.678	Volume: 367
Hydrophobic surface: 425.866	Hydrophilic surface: 223.014

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:

MMs03431861
PUBCHEM-ZINC05891434