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MMsINC code: MMs00999173

Type: Ionized
Formula: C₁₈H₂₃N₄O₂+

SMILES:

O(C)c1cc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)ccc1

InChI:

InChI=1/C18H22N4O2/c1-24-16-6-4-5-15(13-16)20-18(23)14-21-9-11-22(12-10-21)17-7-2-3-8-19-17/h2-8,13H,9-12,14H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.307 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -2.43456	SlogP: 0.4338	Reactive groups: 0

Topological Properties
Globularity: 0.0492225	Sterimol/B1: 2.31722	Sterimol/B2: 3.9557	Sterimol/B3: 4.14395
Sterimol/B4: 5.17129	Sterimol/L: 20.5332

Surface and Volume Properties
Accessible surface: 614.287	Positive charged surface: 466.376	Negative charged surface: 147.911	Volume: 328.5
Hydrophobic surface: 522.536	Hydrophilic surface: 91.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00999172
CHEMDIV-ZINC06700063