MMsINC Database Search


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MMsINC code: MMs01813833

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O=C1N(CC)C(=O)N(c2nc3n(c12)CC(CN3c1ccccc1C)C)C

InChI:

InChI=1/C19H23N5O2/c1-5-22-17(25)15-16(21(4)19(22)26)20-18-23(10-12(2)11-24(15)18)14-9-7-6-8-13(14)3/h6-9,12H,5,10-11H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.748 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -4.0814	SlogP: 3.27762	Reactive groups: 0

Topological Properties
Globularity: 0.102529	Sterimol/B1: 3.2974	Sterimol/B2: 4.84054	Sterimol/B3: 5.73253
Sterimol/B4: 5.95199	Sterimol/L: 15.7254

Surface and Volume Properties
Accessible surface: 597.511	Positive charged surface: 422.754	Negative charged surface: 174.756	Volume: 342.375
Hydrophobic surface: 472.92	Hydrophilic surface: 124.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.