MMsINC Database Search


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MMsINC code: MMs01165725

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C20H25N5O2/c1-14-4-3-5-16(12-14)23-20(26)25-7-6-18-17(13-25)19(22-15(2)21-18)24-8-10-27-11-9-24/h3-5,12H,6-11,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.902 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -3.32611	SlogP: 2.78661	Reactive groups: 0

Topological Properties
Globularity: 0.068976	Sterimol/B1: 2.90431	Sterimol/B2: 4.57815	Sterimol/B3: 5.17695
Sterimol/B4: 5.62387	Sterimol/L: 16.9401

Surface and Volume Properties
Accessible surface: 646.552	Positive charged surface: 482.409	Negative charged surface: 164.144	Volume: 356.5
Hydrophobic surface: 566.927	Hydrophilic surface: 79.625

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.