MMsINC Database Search


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MMsINC code: MMs01165583

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O(CC)c1ccccc1NC(=O)N1Cc2c(nc(nc2N(C)C)C)CC1

InChI:

InChI=1/C19H25N5O2/c1-5-26-17-9-7-6-8-16(17)22-19(25)24-11-10-15-14(12-24)18(23(3)4)21-13(2)20-15/h6-9H,5,10-12H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3525 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -2.9383	SlogP: 3.10629	Reactive groups: 0

Topological Properties
Globularity: 0.0563466	Sterimol/B1: 2.20417	Sterimol/B2: 3.34892	Sterimol/B3: 4.07652
Sterimol/B4: 8.82487	Sterimol/L: 15.5434

Surface and Volume Properties
Accessible surface: 653.011	Positive charged surface: 503.459	Negative charged surface: 149.552	Volume: 352.125
Hydrophobic surface: 571.67	Hydrophilic surface: 81.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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.