MMsINC Database Search


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MMsINC code: MMs00708393

Type: Neutral
Formula: C₂₀H₂₄N₆O₂

SMILES:

O(CC)C(=O)N1CCN(CC1)c1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C20H24N6O2/c1-4-28-20(27)25-9-7-24(8-10-25)18-16-12-23-26(19(16)22-13-21-18)17-6-5-14(2)11-15(17)3/h5-6,11-13H,4,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.891 kcal/mol

Physical Properties
Molecular Weight: 380.452 g/mol	logS: -4.54534	SlogP: 2.71084	Reactive groups: 0

Topological Properties
Globularity: 0.0603251	Sterimol/B1: 2.17068	Sterimol/B2: 2.8921	Sterimol/B3: 5.62076
Sterimol/B4: 7.62282	Sterimol/L: 20.453

Surface and Volume Properties
Accessible surface: 666.029	Positive charged surface: 494.814	Negative charged surface: 166.728	Volume: 366.875
Hydrophobic surface: 535.744	Hydrophilic surface: 130.285

Pharmacophoric Properties
Hydrogen bond donors: 0	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.