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MMsINC code: MMs00385481

Type: Ionized
Formula: C₂₁H₂₅N₆O₃+

SMILES:

O1c2cc(ccc2OC1)Cn1nnnc1C[NH+]1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C21H24N6O3/c1-28-18-5-3-17(4-6-18)26-10-8-25(9-11-26)14-21-22-23-24-27(21)13-16-2-7-19-20(12-16)30-15-29-19/h2-7,12H,8-11,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.458 kcal/mol

Physical Properties
Molecular Weight: 409.47 g/mol	logS: -2.55232	SlogP: 0.8966	Reactive groups: 0

Topological Properties
Globularity: 0.069413	Sterimol/B1: 3.6518	Sterimol/B2: 4.22796	Sterimol/B3: 4.71505
Sterimol/B4: 7.31895	Sterimol/L: 18.6437

Surface and Volume Properties
Accessible surface: 687.588	Positive charged surface: 481.895	Negative charged surface: 171.907	Volume: 389.125
Hydrophobic surface: 554.538	Hydrophilic surface: 133.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0

search links for this molecule:

Parent related molecule:

MMs00385480
ASINEX-ZINC04856764