MMsINC Database Search


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MMsINC code: MMs01644930

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1)\C=C\C(=O)NC(C)c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C21H21N3O2/c1-16(18-7-9-19(10-8-18)24-13-12-22-15-24)23-21(25)11-6-17-4-3-5-20(14-17)26-2/h3-16H,1-2H3,(H,23,25)/b11-6+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3929 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.50441	SlogP: 3.867	Reactive groups: 0

Topological Properties
Globularity: 0.0282971	Sterimol/B1: 2.14805	Sterimol/B2: 2.35855	Sterimol/B3: 4.82546
Sterimol/B4: 7.88626	Sterimol/L: 21.4944

Surface and Volume Properties
Accessible surface: 654.235	Positive charged surface: 406.293	Negative charged surface: 247.941	Volume: 348.875
Hydrophobic surface: 545	Hydrophilic surface: 109.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.