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MMsINC code: MMs01084231

Type: Ionized
Formula: C₁₇H₂₅N₄O₂+

SMILES:

O=C1NN=C(c2c1cccc2)C(C(=O)NCC[NH+](CC)CC)C

InChI:

InChI=1/C17H24N4O2/c1-4-21(5-2)11-10-18-16(22)12(3)15-13-8-6-7-9-14(13)17(23)20-19-15/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,22)(H,20,23)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9269 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -2.97563	SlogP: -0.1889	Reactive groups: 0

Topological Properties
Globularity: 0.0835887	Sterimol/B1: 2.71126	Sterimol/B2: 3.33496	Sterimol/B3: 5.50613
Sterimol/B4: 5.64143	Sterimol/L: 17.2992

Surface and Volume Properties
Accessible surface: 594.004	Positive charged surface: 407.11	Negative charged surface: 186.895	Volume: 325.5
Hydrophobic surface: 400.244	Hydrophilic surface: 193.76

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

MMs01084230
CHEMSTAR-ZINC03149431