MMsINC Database Search


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MMsINC code: MMs00321725

Type: Tautomer
Formula: C₁₈H₂₆N₆O₃

SMILES:

O=C1N(CC(=O)N)C(=O)N(c2nc3n(c12)CC(CN3C1CCCCC1)C)C

InChI:

InChI=1/C18H26N6O3/c1-11-8-22(12-6-4-3-5-7-12)17-20-15-14(23(17)9-11)16(26)24(10-13(19)25)18(27)21(15)2/h11-12H,3-10H2,1-2H3,(H2,19,25)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5742 kcal/mol

Physical Properties
Molecular Weight: 374.445 g/mol	logS: -3.51956	SlogP: 1.4356	Reactive groups: 0

Topological Properties
Globularity: 0.0665624	Sterimol/B1: 2.23089	Sterimol/B2: 3.57973	Sterimol/B3: 3.94896
Sterimol/B4: 9.79048	Sterimol/L: 16.8742

Surface and Volume Properties
Accessible surface: 612.442	Positive charged surface: 469.977	Negative charged surface: 142.464	Volume: 346.375
Hydrophobic surface: 397.563	Hydrophilic surface: 214.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00321724
ASINEX-ZINC04249191