MMsINC Database Search


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MMsINC code: MMs00189456

Type: Neutral
Formula: C₂₀H₂₃N₅O₂

SMILES:

Oc1cc(N(CC)CC)ccc1\C=N\NC(=O)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C20H23N5O2/c1-3-24(4-2)16-10-9-15(19(26)11-16)12-22-23-20(27)13-25-14-21-17-7-5-6-8-18(17)25/h5-12,14,26H,3-4,13H2,1-2H3,(H,23,27)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.29 kcal/mol

Physical Properties
Molecular Weight: 365.437 g/mol	logS: -4.09818	SlogP: 3.0048	Reactive groups: 0

Topological Properties
Globularity: 0.0410808	Sterimol/B1: 3.25512	Sterimol/B2: 3.43625	Sterimol/B3: 4.66797
Sterimol/B4: 6.45747	Sterimol/L: 19.5057

Surface and Volume Properties
Accessible surface: 662.266	Positive charged surface: 453.367	Negative charged surface: 208.899	Volume: 360.875
Hydrophobic surface: 472.865	Hydrophilic surface: 189.401

Pharmacophoric Properties
Hydrogen bond donors: 2	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.