MMsINC Database Search


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MMsINC code: MMs00219257

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccccc1C(CC)C)C

InChI:

InChI=1/C19H23N5O3/c1-5-12(2)13-8-6-7-9-14(13)21-15(25)10-24-11-20-17-16(24)18(26)23(4)19(27)22(17)3/h6-9,11-12H,5,10H2,1-4H3,(H,21,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5354 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -4.39089	SlogP: 2.9435	Reactive groups: 0

Topological Properties
Globularity: 0.116638	Sterimol/B1: 2.51933	Sterimol/B2: 3.09086	Sterimol/B3: 5.58241
Sterimol/B4: 7.07831	Sterimol/L: 16.6782

Surface and Volume Properties
Accessible surface: 629.864	Positive charged surface: 458.435	Negative charged surface: 171.43	Volume: 349.875
Hydrophobic surface: 479.8	Hydrophilic surface: 150.064

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.