MMsINC Database Search


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MMsINC code: MMs01240658

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

[nH]1c2c(cccc2)c(C(Nc2ccc(cc2)C)c2ncccc2)c1C

InChI:

InChI=1/C22H21N3/c1-15-10-12-17(13-11-15)25-22(20-9-5-6-14-23-20)21-16(2)24-19-8-4-3-7-18(19)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)=103.976 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -4.68913	SlogP: 5.47674	Reactive groups: 0

Topological Properties
Globularity: 0.267069	Sterimol/B1: 3.13227	Sterimol/B2: 5.00905	Sterimol/B3: 5.05743
Sterimol/B4: 7.37035	Sterimol/L: 15.2928

Surface and Volume Properties
Accessible surface: 599.597	Positive charged surface: 368.763	Negative charged surface: 228.13	Volume: 339.5
Hydrophobic surface: 565.371	Hydrophilic surface: 34.226

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.