MMsINC Database Search


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MMsINC code: MMs01720336

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

o1c2c(cccc2)c(COC)c1C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C19H20N4O3/c1-25-13-15-14-5-2-3-6-16(14)26-17(15)18(24)22-9-11-23(12-10-22)19-20-7-4-8-21-19/h2-8H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.257 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -4.51466	SlogP: 2.598	Reactive groups: 0

Topological Properties
Globularity: 0.0719249	Sterimol/B1: 2.18828	Sterimol/B2: 2.50674	Sterimol/B3: 5.48372
Sterimol/B4: 9.66287	Sterimol/L: 16.7271

Surface and Volume Properties
Accessible surface: 615.951	Positive charged surface: 478.123	Negative charged surface: 132.646	Volume: 332.875
Hydrophobic surface: 545.285	Hydrophilic surface: 70.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.