MMsINC Database Search


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MMsINC code: MMs03325766

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

n1nn(c2c1cccc2)C(CCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H21N3/c1-17-11-14-19(15-12-17)21(16-13-18-7-3-2-4-8-18)25-22-10-6-5-9-20(22)23-24-25/h2-12,14-15,21H,13,16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4816 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -5.32363	SlogP: 5.05739	Reactive groups: 0

Topological Properties
Globularity: 0.172304	Sterimol/B1: 2.238	Sterimol/B2: 3.75337	Sterimol/B3: 4.10379
Sterimol/B4: 10.9122	Sterimol/L: 15.3651

Surface and Volume Properties
Accessible surface: 614.699	Positive charged surface: 332.272	Negative charged surface: 282.428	Volume: 342.25
Hydrophobic surface: 570.751	Hydrophilic surface: 43.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.