MMsINC Database Search


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MMsINC code: MMs01711000

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NCC)c1cc(nc2n(ncc12)C(C)C)-c1ccccc1

InChI:

InChI=1/C18H20N4O/c1-4-19-18(23)14-10-16(13-8-6-5-7-9-13)21-17-15(14)11-20-22(17)12(2)3/h5-12H,4H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3319 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -5.06347	SlogP: 3.5244	Reactive groups: 0

Topological Properties
Globularity: 0.0427399	Sterimol/B1: 3.6219	Sterimol/B2: 3.62639	Sterimol/B3: 3.62695
Sterimol/B4: 9.55208	Sterimol/L: 15.3342

Surface and Volume Properties
Accessible surface: 584.769	Positive charged surface: 377.007	Negative charged surface: 197.1	Volume: 312.625
Hydrophobic surface: 465.707	Hydrophilic surface: 119.062

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.