MMsINC Database Search


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MMsINC code: MMs01186318

Type: Ionized
Formula: C₁₆H₂₁N₄O₃-

SMILES:

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

InChI:

InChI=1/C16H22N4O3/c1-5-20-13-7-6-11(16(22)23)8-12(13)18-15(20)10(2)17-14(21)9-19(3)4/h6-8,10H,5,9H2,1-4H3,(H,17,21)(H,22,23)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2156 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -2.4587	SlogP: 0.5204	Reactive groups: 0

Topological Properties
Globularity: 0.0662977	Sterimol/B1: 2.51439	Sterimol/B2: 3.08412	Sterimol/B3: 3.96273
Sterimol/B4: 9.79668	Sterimol/L: 15.9241

Surface and Volume Properties
Accessible surface: 572.726	Positive charged surface: 373.848	Negative charged surface: 198.878	Volume: 309.875
Hydrophobic surface: 385.465	Hydrophilic surface: 187.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01186316
COMGENEX-ZINC06690784