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MMsINC code: MMs02279982

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1c2c(-c3nc4c(nc13)cccc4C(=O)NCCN(C)C)cccc2

InChI:

InChI=1/C20H18N4O2/c1-24(2)11-10-21-20(26)14-8-5-9-15-16(14)23-17-12-6-3-4-7-13(12)19(25)18(17)22-15/h3-9H,10-11H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.881 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.70351	SlogP: 2.1326	Reactive groups: 0

Topological Properties
Globularity: 0.0142972	Sterimol/B1: 2.42894	Sterimol/B2: 3.81612	Sterimol/B3: 5.0007
Sterimol/B4: 7.38449	Sterimol/L: 17.9606

Surface and Volume Properties
Accessible surface: 611.925	Positive charged surface: 410.313	Negative charged surface: 195.105	Volume: 332.25
Hydrophobic surface: 473.305	Hydrophilic surface: 138.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02279983
NCID-ZINC01636752