MMsINC Database Search


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MMsINC code: MMs01240127

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

[nH]1c2c(cccc2)c(C(Nc2ccccc2C)c2ncccc2)c1C

InChI:

InChI=1/C22H21N3/c1-15-9-3-5-11-18(15)25-22(20-13-7-8-14-23-20)21-16(2)24-19-12-6-4-10-17(19)21/h3-14,22,24-25H,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.643 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -4.37568	SlogP: 5.47674	Reactive groups: 0

Topological Properties
Globularity: 0.35287	Sterimol/B1: 2.45771	Sterimol/B2: 3.76181	Sterimol/B3: 6.1736
Sterimol/B4: 8.95279	Sterimol/L: 14.6978

Surface and Volume Properties
Accessible surface: 585.341	Positive charged surface: 344.134	Negative charged surface: 236.293	Volume: 335.5
Hydrophobic surface: 555.703	Hydrophilic surface: 29.638

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.