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MMsINC code: MMs02642195

Type: Ionized
Formula: C₁₈H₂₁N₆O+

SMILES:

O=C(Nc1cc2[nH]ncc2cc1)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H20N6O/c25-18(21-15-5-4-14-12-20-22-16(14)11-15)13-23-7-9-24(10-8-23)17-3-1-2-6-19-17/h1-6,11-12H,7-10,13H2,(H,20,22)(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8824 kcal/mol

Physical Properties
Molecular Weight: 337.407 g/mol	logS: -2.6669	SlogP: 0.3015	Reactive groups: 0

Topological Properties
Globularity: 0.0442257	Sterimol/B1: 2.24288	Sterimol/B2: 2.47601	Sterimol/B3: 4.98705
Sterimol/B4: 5.16675	Sterimol/L: 20.429

Surface and Volume Properties
Accessible surface: 611.66	Positive charged surface: 445.391	Negative charged surface: 160.68	Volume: 329
Hydrophobic surface: 465.338	Hydrophilic surface: 146.322

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs02642194
PUBCHEM-ZINC00224499