MMsINC Database Search


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MMsINC code: MMs02049781

Type: Neutral
Formula: C₁₈H₂₂N₆O

SMILES:

O1CCN(CC1)c1nc(nc2n(ncc12)C)NCc1ccc(cc1)C

InChI:

InChI=1/C18H22N6O/c1-13-3-5-14(6-4-13)11-19-18-21-16-15(12-20-23(16)2)17(22-18)24-7-9-25-10-8-24/h3-6,12H,7-11H2,1-2H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.263 kcal/mol

Physical Properties
Molecular Weight: 338.415 g/mol	logS: -4.39914	SlogP: 2.74602	Reactive groups: 0

Topological Properties
Globularity: 0.0490146	Sterimol/B1: 3.5782	Sterimol/B2: 3.70087	Sterimol/B3: 4.52905
Sterimol/B4: 8.40671	Sterimol/L: 17.2199

Surface and Volume Properties
Accessible surface: 627.082	Positive charged surface: 486.126	Negative charged surface: 136.522	Volume: 329.625
Hydrophobic surface: 535.091	Hydrophilic surface: 91.991

Pharmacophoric Properties
Hydrogen bond donors: 1	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.