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MMsINC code: MMs00417898

Type: Ionized
Formula: C₁₈H₂₂N₅O₂+

SMILES:

O=C(C)c1ccc(NC(=O)C[NH+]2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C18H21N5O2/c1-14(24)15-3-5-16(6-4-15)21-17(25)13-22-9-11-23(12-10-22)18-19-7-2-8-20-18/h2-8H,9-13H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9957 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -3.14793	SlogP: 0.0228	Reactive groups: 0

Topological Properties
Globularity: 0.0356567	Sterimol/B1: 2.8893	Sterimol/B2: 3.73654	Sterimol/B3: 4.12883
Sterimol/B4: 4.61857	Sterimol/L: 21.5643

Surface and Volume Properties
Accessible surface: 624.115	Positive charged surface: 458.867	Negative charged surface: 165.249	Volume: 336.875
Hydrophobic surface: 486.365	Hydrophilic surface: 137.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00417897
ASINEX-ZINC04968823