MMsINC Database Search


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MMsINC code: MMs00123633

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

o1cccc1CNc1nc(nc2c1cccc2)N1CCCCC1

InChI:

InChI=1/C18H20N4O/c1-4-10-22(11-5-1)18-20-16-9-3-2-8-15(16)17(21-18)19-13-14-7-6-12-23-14/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2458 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -5.04491	SlogP: 4.0916	Reactive groups: 0

Topological Properties
Globularity: 0.0468546	Sterimol/B1: 3.0244	Sterimol/B2: 3.10197	Sterimol/B3: 3.4377
Sterimol/B4: 9.09834	Sterimol/L: 15.5621

Surface and Volume Properties
Accessible surface: 575.993	Positive charged surface: 371.968	Negative charged surface: 198.49	Volume: 303.625
Hydrophobic surface: 509.377	Hydrophilic surface: 66.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.