MMsINC Database Search


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MMsINC code: MMs00866526

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O(CC)c1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2C)C)cc1

InChI:

InChI=1/C21H21N5O/c1-4-27-17-8-6-16(7-9-17)25-20-18-12-24-26(21(18)23-13-22-20)19-10-5-14(2)11-15(19)3/h5-13H,4H2,1-3H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.825 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.99639	SlogP: 4.57464	Reactive groups: 0

Topological Properties
Globularity: 0.0332015	Sterimol/B1: 2.55094	Sterimol/B2: 3.48901	Sterimol/B3: 3.91469
Sterimol/B4: 6.28807	Sterimol/L: 20.9746

Surface and Volume Properties
Accessible surface: 653.187	Positive charged surface: 437.379	Negative charged surface: 209.832	Volume: 355.25
Hydrophobic surface: 550.298	Hydrophilic surface: 102.889

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.