MMsINC Database Search


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MMsINC code: MMs00831941

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O(C)c1ccc(Nc2nc(N3CCCC3)c3c(n2)cccc3)cc1

InChI:

InChI=1/C19H20N4O/c1-24-15-10-8-14(9-11-15)20-19-21-17-7-3-2-6-16(17)18(22-19)23-12-4-5-13-23/h2-3,6-11H,4-5,12-13H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.653 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -5.19791	SlogP: 3.9822	Reactive groups: 0

Topological Properties
Globularity: 0.0498502	Sterimol/B1: 2.92244	Sterimol/B2: 3.84634	Sterimol/B3: 4.95812
Sterimol/B4: 6.2847	Sterimol/L: 16.9508

Surface and Volume Properties
Accessible surface: 581.92	Positive charged surface: 421.935	Negative charged surface: 154.861	Volume: 317.125
Hydrophobic surface: 512.096	Hydrophilic surface: 69.824

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.