MMsINC Database Search


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MMsINC code: MMs01240657

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.784 kcal/mol

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

Topological Properties
Globularity: 0.250646	Sterimol/B1: 2.75222	Sterimol/B2: 4.22558	Sterimol/B3: 5.15942
Sterimol/B4: 8.21141	Sterimol/L: 15.5781

Surface and Volume Properties
Accessible surface: 599.874	Positive charged surface: 356.45	Negative charged surface: 238.804	Volume: 337.5
Hydrophobic surface: 568.997	Hydrophilic surface: 30.877

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.