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MMsINC code: MMs00834289

Type: Ionized
Formula: C₁₉H₂₅N₄O₂+

SMILES:

O(C)c1ccc(cc1NC(=O)C[NH+]1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C19H24N4O2/c1-15-6-7-17(25-2)16(13-15)21-19(24)14-22-9-11-23(12-10-22)18-5-3-4-8-20-18/h3-8,13H,9-12,14H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.509 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -2.90848	SlogP: 0.74222	Reactive groups: 0

Topological Properties
Globularity: 0.0467288	Sterimol/B1: 2.10219	Sterimol/B2: 3.71957	Sterimol/B3: 3.93967
Sterimol/B4: 8.91917	Sterimol/L: 19.261

Surface and Volume Properties
Accessible surface: 641.575	Positive charged surface: 496.494	Negative charged surface: 145.081	Volume: 348.125
Hydrophobic surface: 562.965	Hydrophilic surface: 78.61

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:

MMs00834288
CHEMDIV-ZINC00133499