MMsINC Database Search


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MMsINC code: MMs02613921

Type: Neutral
Formula: C₁₉H₂₄N₆O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)NCC)-c1cccnc1

InChI:

InChI=1/C19H24N6O2/c1-2-21-19(26)25-7-5-16-15(13-25)18(24-8-10-27-11-9-24)23-17(22-16)14-4-3-6-20-12-14/h3-4,6,12H,2,5,7-11,13H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9299 kcal/mol

Physical Properties
Molecular Weight: 368.441 g/mol	logS: -2.79077	SlogP: 1.72917	Reactive groups: 0

Topological Properties
Globularity: 0.113361	Sterimol/B1: 2.1874	Sterimol/B2: 5.36666	Sterimol/B3: 5.60162
Sterimol/B4: 6.38883	Sterimol/L: 17.3128

Surface and Volume Properties
Accessible surface: 633.247	Positive charged surface: 500.707	Negative charged surface: 126.984	Volume: 353
Hydrophobic surface: 515.306	Hydrophilic surface: 117.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.