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MMsINC code: MMs01205590

Type: Ionized
Formula: C₁₉H₂₉N₄O₂+

SMILES:

O(C)c1ccc(-n2nc(CCC)c(C(=O)NCC[NH+](C)C)c2C)cc1

InChI:

InChI=1/C19H28N4O2/c1-6-7-17-18(19(24)20-12-13-22(3)4)14(2)23(21-17)15-8-10-16(25-5)11-9-15/h8-11H,6-7,12-13H2,1-5H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5844 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -2.95257	SlogP: 1.01609	Reactive groups: 0

Topological Properties
Globularity: 0.0447029	Sterimol/B1: 2.2648	Sterimol/B2: 3.62706	Sterimol/B3: 3.71235
Sterimol/B4: 8.83183	Sterimol/L: 19.8326

Surface and Volume Properties
Accessible surface: 663.247	Positive charged surface: 516.835	Negative charged surface: 146.412	Volume: 364.875
Hydrophobic surface: 536.843	Hydrophilic surface: 126.404

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:

MMs01205589
COMGENEX-ZINC06773651