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MMsINC code: MMs01185824

Type: Ionized
Formula: C₁₇H₂₂N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)C(CC)C)CCNC(=O)CC

InChI:

InChI=1/C17H23N3O3/c1-4-11(3)20-14-7-6-12(17(22)23)10-13(14)19-15(20)8-9-18-16(21)5-2/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,21)(H,22,23)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7207 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.03318	SlogP: 1.53497	Reactive groups: 0

Topological Properties
Globularity: 0.0646586	Sterimol/B1: 2.29522	Sterimol/B2: 2.49269	Sterimol/B3: 5.04399
Sterimol/B4: 7.69563	Sterimol/L: 17.8429

Surface and Volume Properties
Accessible surface: 572.444	Positive charged surface: 365.029	Negative charged surface: 207.415	Volume: 314.875
Hydrophobic surface: 366.11	Hydrophilic surface: 206.334

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

search links for this molecule:

Parent related molecule:

MMs01185823
COMGENEX-ZINC06690441