MMsINC Database Search


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MMsINC code: MMs00213632

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O(C)c1cc(NC(=O)Cn2c3c(nc2CC(=O)NC)cccc3)ccc1

InChI:

InChI=1/C19H20N4O3/c1-20-18(24)11-17-22-15-8-3-4-9-16(15)23(17)12-19(25)21-13-6-5-7-14(10-13)26-2/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1334 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -3.78482	SlogP: 2.23847	Reactive groups: 0

Topological Properties
Globularity: 0.103454	Sterimol/B1: 2.39737	Sterimol/B2: 2.89309	Sterimol/B3: 4.93516
Sterimol/B4: 9.58474	Sterimol/L: 17.0995

Surface and Volume Properties
Accessible surface: 614.197	Positive charged surface: 438.101	Negative charged surface: 176.096	Volume: 337
Hydrophobic surface: 512.069	Hydrophilic surface: 102.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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.