MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03431288

Type: Neutral
Formula: C₁₈H₂₂N₆O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)C(Nc1cc2c(nc(nc2N)N)nc1)C

InChI:

InChI=1/C18H22N6O3/c1-9(10-5-13(25-2)15(27-4)14(6-10)26-3)22-11-7-12-16(19)23-18(20)24-17(12)21-8-11/h5-9,22H,1-4H3,(H4,19,20,21,23,24)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1378 kcal/mol

Physical Properties
Molecular Weight: 370.413 g/mol	logS: -4.51081	SlogP: 2.4836	Reactive groups: 0

Topological Properties
Globularity: 0.0527343	Sterimol/B1: 1.969	Sterimol/B2: 4.61204	Sterimol/B3: 5.5423
Sterimol/B4: 6.88301	Sterimol/L: 19.0151

Surface and Volume Properties
Accessible surface: 648.252	Positive charged surface: 509.305	Negative charged surface: 132.979	Volume: 346.375
Hydrophobic surface: 391.296	Hydrophilic surface: 256.956

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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:

Ions/Tautomers related molecules: no related molecules available.