MMsINC Database Search


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MMsINC code: MMs03431872

Type: Neutral
Formula: C₁₈H₂₂N₆O₃

SMILES:

O(C)c1c(OC)cc(NCc2cnc3nc(nc(N)c3c2C)N)cc1OC

InChI:

InChI=1/C18H22N6O3/c1-9-10(8-22-17-14(9)16(19)23-18(20)24-17)7-21-11-5-12(25-2)15(27-4)13(6-11)26-3/h5-6,8,21H,7H2,1-4H3,(H4,19,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.418 kcal/mol

Physical Properties
Molecular Weight: 370.413 g/mol	logS: -4.65752	SlogP: 2.40192	Reactive groups: 0

Topological Properties
Globularity: 0.0808152	Sterimol/B1: 2.50262	Sterimol/B2: 5.54872	Sterimol/B3: 5.95357
Sterimol/B4: 6.27806	Sterimol/L: 19.0277

Surface and Volume Properties
Accessible surface: 634.582	Positive charged surface: 510.803	Negative charged surface: 117.527	Volume: 342.375
Hydrophobic surface: 403.525	Hydrophilic surface: 231.057

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.