MMsINC Database Search


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MMsINC code: MMs02798329

Type: Neutral
Formula: C₁₈H₂₂N₆O

SMILES:

O1C(CN(CC1C)c1nc(nc2n(nnc12)Cc1ccccc1)C)C

InChI:

InChI=1/C18H22N6O/c1-12-9-23(10-13(2)25-12)17-16-18(20-14(3)19-17)24(22-21-16)11-15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.622 kcal/mol

Physical Properties
Molecular Weight: 338.415 g/mol	logS: -3.66279	SlogP: 2.45802	Reactive groups: 0

Topological Properties
Globularity: 0.121836	Sterimol/B1: 2.02427	Sterimol/B2: 2.77491	Sterimol/B3: 5.53627
Sterimol/B4: 8.40024	Sterimol/L: 15.4906

Surface and Volume Properties
Accessible surface: 599.013	Positive charged surface: 402.754	Negative charged surface: 196.259	Volume: 330.25
Hydrophobic surface: 464.166	Hydrophilic surface: 134.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.