MMsINC Database Search


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MMsINC code: MMs01857033

Type: Neutral
Formula: C₂₀H₂₀N₆O

SMILES:

O(C)c1c2c3ncnc(N4CCN(CC4)c4ncccc4)c3[nH]c2ccc1

InChI:

InChI=1/C20H20N6O/c1-27-15-6-4-5-14-17(15)18-19(24-14)20(23-13-22-18)26-11-9-25(10-12-26)16-7-2-3-8-21-16/h2-8,13,24H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.383 kcal/mol

Physical Properties
Molecular Weight: 360.421 g/mol	logS: -3.60588	SlogP: 2.8413	Reactive groups: 0

Topological Properties
Globularity: 0.0255658	Sterimol/B1: 2.92143	Sterimol/B2: 3.53723	Sterimol/B3: 4.97621
Sterimol/B4: 5.68956	Sterimol/L: 19.17

Surface and Volume Properties
Accessible surface: 617.533	Positive charged surface: 464.447	Negative charged surface: 146.999	Volume: 342.25
Hydrophobic surface: 504.578	Hydrophilic surface: 112.955

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.