MMsINC Database Search


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MMsINC code: MMs01888448

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O(C)c1cc(N\C(=N\C(=O)c2ccccc2)\Nc2nc(cc(n2)C)C)ccc1

InChI:

InChI=1/C21H21N5O2/c1-14-12-15(2)23-20(22-14)26-21(24-17-10-7-11-18(13-17)28-3)25-19(27)16-8-5-4-6-9-16/h4-13H,1-3H3,(H2,22,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4087 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -5.68379	SlogP: 3.82244	Reactive groups: 0

Topological Properties
Globularity: 0.0279206	Sterimol/B1: 2.9904	Sterimol/B2: 3.27644	Sterimol/B3: 5.84128
Sterimol/B4: 8.71179	Sterimol/L: 17.2568

Surface and Volume Properties
Accessible surface: 650.3	Positive charged surface: 413.058	Negative charged surface: 237.242	Volume: 364.25
Hydrophobic surface: 559.156	Hydrophilic surface: 91.144

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.