MMsINC Database Search


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MMsINC code: MMs01143278

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O(CC)c1ccc(NC(=O)N2Cc3c(nc(nc3N(C)C)C)CC2)cc1

InChI:

InChI=1/C19H25N5O2/c1-5-26-15-8-6-14(7-9-15)22-19(25)24-11-10-17-16(12-24)18(23(3)4)21-13(2)20-17/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)=91.614 kcal/mol

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

Topological Properties
Globularity: 0.0557746	Sterimol/B1: 3.17915	Sterimol/B2: 4.22745	Sterimol/B3: 4.64725
Sterimol/B4: 6.22308	Sterimol/L: 19.267

Surface and Volume Properties
Accessible surface: 664.516	Positive charged surface: 509.334	Negative charged surface: 155.181	Volume: 351.375
Hydrophobic surface: 571.741	Hydrophilic surface: 92.775

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.