MMsINC Database Search


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MMsINC code: MMs02111292

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O(C)c1ccc(N2CCN(CC2)c2nc3c(nc2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=214.742 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -2.84372	SlogP: 2.965	Reactive groups: 0

Topological Properties
Globularity: 0.0259163	Sterimol/B1: 2.64518	Sterimol/B2: 3.07121	Sterimol/B3: 3.5848
Sterimol/B4: 4.90053	Sterimol/L: 20.0287

Surface and Volume Properties
Accessible surface: 577.025	Positive charged surface: 412.505	Negative charged surface: 164.519	Volume: 316.25
Hydrophobic surface: 503.113	Hydrophilic surface: 73.912

Pharmacophoric Properties
Hydrogen bond donors: 0	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.