MMsINC Database Search


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MMsINC code: MMs03414379

Type: Neutral
Formula: C₁₈H₂₂N₆O

SMILES:

O(C)c1ccc(cc1NCc1cnc2nc(nc(N)c2c1CC)N)C

InChI:

InChI=1/C18H22N6O/c1-4-12-11(8-21-13-7-10(2)5-6-14(13)25-3)9-22-17-15(12)16(19)23-18(20)24-17/h5-7,9,21H,4,8H2,1-3H3,(H4,19,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.854 kcal/mol

Physical Properties
Molecular Weight: 338.415 g/mol	logS: -5.5459	SlogP: 2.94709	Reactive groups: 0

Topological Properties
Globularity: 0.124201	Sterimol/B1: 2.44017	Sterimol/B2: 2.49152	Sterimol/B3: 6.52237
Sterimol/B4: 8.10559	Sterimol/L: 16.8553

Surface and Volume Properties
Accessible surface: 603.718	Positive charged surface: 433.527	Negative charged surface: 166.285	Volume: 325.875
Hydrophobic surface: 378.847	Hydrophilic surface: 224.871

Pharmacophoric Properties
Hydrogen bond donors: 3	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.