MMsINC Database Search


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MMsINC code: MMs02695219

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

[nH]1c2c(cccc2)c(C(Nc2ccccc2C)c2ccncc2)c1C

InChI:

InChI=1/C22H21N3/c1-15-7-3-5-9-19(15)25-22(17-11-13-23-14-12-17)21-16(2)24-20-10-6-4-8-18(20)21/h3-14,22,24-25H,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6711 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -4.22276	SlogP: 5.47674	Reactive groups: 0

Topological Properties
Globularity: 0.323674	Sterimol/B1: 2.29529	Sterimol/B2: 4.53094	Sterimol/B3: 6.0094
Sterimol/B4: 8.93456	Sterimol/L: 14.4461

Surface and Volume Properties
Accessible surface: 578.238	Positive charged surface: 362.733	Negative charged surface: 211.637	Volume: 336.125
Hydrophobic surface: 531.891	Hydrophilic surface: 46.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.