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MMsINC code: MMs03538605

Type: Ionized
Formula: C₁₉H₂₆N₄O₂+2

SMILES:

O(CCCCCOc1cc(ccc1)C(=[NH2+])N)c1cc(ccc1)C(=[NH2+])N

InChI:

InChI=1/C19H24N4O2/c20-18(21)14-6-4-8-16(12-14)24-10-2-1-3-11-25-17-9-5-7-15(13-17)19(22)23/h4-9,12-13H,1-3,10-11H2,(H3,20,21)(H3,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0722 kcal/mol

Physical Properties
Molecular Weight: 342.443 g/mol	logS: -4.74227	SlogP: -0.7565	Reactive groups: 0

Topological Properties
Globularity: 0.0113756	Sterimol/B1: 2.43911	Sterimol/B2: 2.54487	Sterimol/B3: 3.08368
Sterimol/B4: 6.34404	Sterimol/L: 22.8829

Surface and Volume Properties
Accessible surface: 691.784	Positive charged surface: 516.068	Negative charged surface: 175.716	Volume: 353.875
Hydrophobic surface: 432.312	Hydrophilic surface: 259.472

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

MMs03538604
PUBCHEM-ZINC06092495