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MMsINC code: MMs03124106

Type: Ionized
Formula: C₁₇H₂₉N₅O₂+2

SMILES:

OCC[NH+]1CCN(CC1)c1ncc(cc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C17H27N5O2/c1-19-4-8-22(9-5-19)17(24)15-2-3-16(18-14-15)21-10-6-20(7-11-21)12-13-23/h2-3,14,23H,4-13H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.746 kcal/mol

Physical Properties
Molecular Weight: 335.452 g/mol	logS: -0.24769	SlogP: -3.2507	Reactive groups: 0

Topological Properties
Globularity: 0.0478078	Sterimol/B1: 2.56773	Sterimol/B2: 2.61322	Sterimol/B3: 4.48062
Sterimol/B4: 6.26025	Sterimol/L: 19.718

Surface and Volume Properties
Accessible surface: 621.014	Positive charged surface: 548.367	Negative charged surface: 72.6464	Volume: 339.875
Hydrophobic surface: 457.098	Hydrophilic surface: 163.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs03124105
PUBCHEM-ZINC04473039