MMsINC Database Search


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MMsINC code: MMs01025635

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C19H22N4O2/c1-13-9-14(2)11-21(10-13)17(24)12-23-18-15(5-3-7-20-18)22-8-4-6-16(22)19(23)25/h3-8,13-14H,9-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6042 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.19478	SlogP: 2.337	Reactive groups: 0

Topological Properties
Globularity: 0.105445	Sterimol/B1: 2.78016	Sterimol/B2: 3.99573	Sterimol/B3: 5.65324
Sterimol/B4: 6.62469	Sterimol/L: 15.603

Surface and Volume Properties
Accessible surface: 569.426	Positive charged surface: 372.054	Negative charged surface: 197.371	Volume: 328.625
Hydrophobic surface: 438.566	Hydrophilic surface: 130.86

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.