MMsINC Database Search


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MMsINC code: MMs01185791

Type: Ionized
Formula: C₁₇H₂₂N₃O₃-

SMILES:

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

InChI:

InChI=1/C17H23N3O3/c1-5-11(4)20-14-7-6-12(17(22)23)8-13(14)19-15(20)9-18-16(21)10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,18,21)(H,22,23)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0584 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.17348	SlogP: 2.0049	Reactive groups: 0

Topological Properties
Globularity: 0.102326	Sterimol/B1: 2.27612	Sterimol/B2: 3.22238	Sterimol/B3: 4.11622
Sterimol/B4: 9.13409	Sterimol/L: 16.0957

Surface and Volume Properties
Accessible surface: 574.291	Positive charged surface: 343.474	Negative charged surface: 230.817	Volume: 314.125
Hydrophobic surface: 347.816	Hydrophilic surface: 226.475

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:

MMs01185790
COMGENEX-ZINC06690424