MMsINC Database Search


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MMsINC code: MMs01030704

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)C1=NC(NC(C1)c1ccccc1O)c1cccnc1

InChI:

InChI=1/C22H21N3O2/c1-27-17-10-8-15(9-11-17)19-13-20(18-6-2-3-7-21(18)26)25-22(24-19)16-5-4-12-23-14-16/h2-12,14,20,22,25-26H,13H2,1H3/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8127 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -3.42908	SlogP: 4.2093	Reactive groups: 0

Topological Properties
Globularity: 0.117261	Sterimol/B1: 3.39191	Sterimol/B2: 4.52723	Sterimol/B3: 4.66214
Sterimol/B4: 8.08213	Sterimol/L: 15.7099

Surface and Volume Properties
Accessible surface: 620.094	Positive charged surface: 414.216	Negative charged surface: 205.878	Volume: 353.25
Hydrophobic surface: 537.369	Hydrophilic surface: 82.725

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.