MMsINC Database Search


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MMsINC code: MMs03949767

Type: Neutral
Formula: C₁₈H₂₂N₆O

SMILES:

O(C)c1cc2c([nH]cc2CCNC(Nc2nc(cc(n2)C)C)=N)cc1

InChI:

InChI=1/C18H22N6O/c1-11-8-12(2)23-18(22-11)24-17(19)20-7-6-13-10-21-16-5-4-14(25-3)9-15(13)16/h4-5,8-10,21H,6-7H2,1-3H3,(H3,19,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9452 kcal/mol

Physical Properties
Molecular Weight: 338.415 g/mol	logS: -3.92998	SlogP: 2.76228	Reactive groups: 0

Topological Properties
Globularity: 0.074118	Sterimol/B1: 2.11359	Sterimol/B2: 3.97388	Sterimol/B3: 6.55301
Sterimol/B4: 6.91434	Sterimol/L: 18.423

Surface and Volume Properties
Accessible surface: 642.025	Positive charged surface: 460.787	Negative charged surface: 176.878	Volume: 332.625
Hydrophobic surface: 476.634	Hydrophilic surface: 165.391

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.