MMsINC Database Search


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MMsINC code: MMs01895498

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O1c2c(cc(N=Nc3ccccc3)cc2)CN(C1)c1ccc(OCC)cc1

InChI:

InChI=1/C22H21N3O2/c1-2-26-21-11-9-20(10-12-21)25-15-17-14-19(8-13-22(17)27-16-25)24-23-18-6-4-3-5-7-18/h3-14H,2,15-16H2,1H3/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.475 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.2553	SlogP: 6.1236	Reactive groups: 0

Topological Properties
Globularity: 0.00742173	Sterimol/B1: 2.73165	Sterimol/B2: 2.99706	Sterimol/B3: 3.04353
Sterimol/B4: 7.62697	Sterimol/L: 21.8026

Surface and Volume Properties
Accessible surface: 655.671	Positive charged surface: 402.717	Negative charged surface: 252.954	Volume: 356.25
Hydrophobic surface: 595.595	Hydrophilic surface: 60.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.