MMsINC Database Search


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MMsINC code: MMs01863065

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

o1c2c(ncnc2NCCC(C)C)c2cc3CCCCc3nc12

InChI:

InChI=1/C18H22N4O/c1-11(2)7-8-19-17-16-15(20-10-21-17)13-9-12-5-3-4-6-14(12)22-18(13)23-16/h9-11H,3-8H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3126 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -5.81086	SlogP: 4.10774	Reactive groups: 0

Topological Properties
Globularity: 0.0189529	Sterimol/B1: 2.34256	Sterimol/B2: 3.89389	Sterimol/B3: 4.61467
Sterimol/B4: 5.39284	Sterimol/L: 19.0067

Surface and Volume Properties
Accessible surface: 586.046	Positive charged surface: 442.353	Negative charged surface: 138.33	Volume: 307.75
Hydrophobic surface: 416.511	Hydrophilic surface: 169.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.