MMsINC Database Search


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MMsINC code: MMs01089964

Type: Neutral
Formula: C₂₁H₂₃N₅O₂

SMILES:

O(C)c1ccc(N\C(=N\c2ccc(OC)cc2)\Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C21H23N5O2/c1-14-13-15(2)23-20(22-14)26-21(24-16-5-9-18(27-3)10-6-16)25-17-7-11-19(28-4)12-8-17/h5-13H,1-4H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4909 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -5.40282	SlogP: 4.32234	Reactive groups: 0

Topological Properties
Globularity: 0.0710822	Sterimol/B1: 2.23732	Sterimol/B2: 3.13831	Sterimol/B3: 4.04496
Sterimol/B4: 12.0556	Sterimol/L: 16.2396

Surface and Volume Properties
Accessible surface: 681.615	Positive charged surface: 477.747	Negative charged surface: 203.868	Volume: 370
Hydrophobic surface: 620.204	Hydrophilic surface: 61.411

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.