MMsINC Database Search


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MMsINC code: MMs01933499

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

OCCCNc1ncnc2n(c(C)c(c12)C)-c1ccc(cc1)C

InChI:

InChI=1/C18H22N4O/c1-12-5-7-15(8-6-12)22-14(3)13(2)16-17(19-9-4-10-23)20-11-21-18(16)22/h5-8,11,23H,4,9-10H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.842 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -4.5873	SlogP: 3.14006	Reactive groups: 0

Topological Properties
Globularity: 0.0316177	Sterimol/B1: 3.29797	Sterimol/B2: 3.40653	Sterimol/B3: 4.25596
Sterimol/B4: 5.94359	Sterimol/L: 19.2299

Surface and Volume Properties
Accessible surface: 594.891	Positive charged surface: 419.823	Negative charged surface: 169.409	Volume: 314.5
Hydrophobic surface: 471.949	Hydrophilic surface: 122.942

Pharmacophoric Properties
Hydrogen bond donors: 2	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.