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MMsINC code: MMs02040789

Type: Ionized
Formula: C₁₅H₂₂N₅O₄-

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)[O-])NCCCCCC)C

InChI:

InChI=1/C15H23N5O4/c1-4-5-6-7-8-16-14-17-12-11(20(14)9-10(21)22)13(23)19(3)15(24)18(12)2/h4-9H2,1-3H3,(H,16,17)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-41.0217 kcal/mol

Physical Properties
Molecular Weight: 336.372 g/mol	logS: -3.41746	SlogP: 0.5334	Reactive groups: 0

Topological Properties
Globularity: 0.0187622	Sterimol/B1: 2.73496	Sterimol/B2: 3.5083	Sterimol/B3: 5.13703
Sterimol/B4: 6.00923	Sterimol/L: 18.8808

Surface and Volume Properties
Accessible surface: 607.521	Positive charged surface: 450.898	Negative charged surface: 156.623	Volume: 310.75
Hydrophobic surface: 404.559	Hydrophilic surface: 202.962

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

search links for this molecule:

Parent related molecule:

MMs02040788
IFLAB-ZINC04317875