MMsINC Database Search


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MMsINC code: MMs01032994

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O1c2c(NC(=O)C1CC(=O)N1CCN(CC1)c1ncccc1)cccc2

InChI:

InChI=1/C19H20N4O3/c24-18(13-16-19(25)21-14-5-1-2-6-15(14)26-16)23-11-9-22(10-12-23)17-7-3-4-8-20-17/h1-8,16H,9-13H2,(H,21,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.25 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -2.6584	SlogP: 1.52	Reactive groups: 0

Topological Properties
Globularity: 0.0929592	Sterimol/B1: 2.34248	Sterimol/B2: 3.84783	Sterimol/B3: 4.55716
Sterimol/B4: 6.207	Sterimol/L: 17.7261

Surface and Volume Properties
Accessible surface: 596.799	Positive charged surface: 403.48	Negative charged surface: 193.319	Volume: 328.25
Hydrophobic surface: 474.629	Hydrophilic surface: 122.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.