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MMsINC code: MMs00381327

Type: Ionized
Formula: C₁₉H₃₂N₆O+2

SMILES:

O(C)c1ccccc1C([NH+]1CC[NH+](CC1)CC)c1nnnn1C(C)(C)C

InChI:

InChI=1/C19H30N6O/c1-6-23-11-13-24(14-12-23)17(15-9-7-8-10-16(15)26-5)18-20-21-22-25(18)19(2,3)4/h7-10,17H,6,11-14H2,1-5H3/p+2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.491 kcal/mol

Physical Properties
Molecular Weight: 360.506 g/mol	logS: -2.05781	SlogP: -0.2636	Reactive groups: 0

Topological Properties
Globularity: 0.204345	Sterimol/B1: 4.45706	Sterimol/B2: 4.94233	Sterimol/B3: 4.97498
Sterimol/B4: 6.61984	Sterimol/L: 14.814

Surface and Volume Properties
Accessible surface: 611.275	Positive charged surface: 451.165	Negative charged surface: 128.994	Volume: 378.25
Hydrophobic surface: 490.046	Hydrophilic surface: 121.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs00381326
ASINEX-ZINC04850198