MMsINC Database Search


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MMsINC code: MMs01168730

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

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

InChI:

InChI=1/C19H25N5O2/c1-5-23(3)18-16-12-24(11-10-17(16)20-13(2)21-18)19(25)22-14-6-8-15(26-4)9-7-14/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)=95.4649 kcal/mol

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

Topological Properties
Globularity: 0.0807794	Sterimol/B1: 2.14099	Sterimol/B2: 2.50674	Sterimol/B3: 5.77956
Sterimol/B4: 8.95735	Sterimol/L: 18.2698

Surface and Volume Properties
Accessible surface: 645.152	Positive charged surface: 485.377	Negative charged surface: 159.775	Volume: 350.875
Hydrophobic surface: 550.615	Hydrophilic surface: 94.537

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.