MMsINC Database Search


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MMsINC code: MMs01128821

Type: Neutral
Formula: C₂₃H₂₁N₃

SMILES:

n1c(nc2c(cccc2)c1NC(C)c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H21N3/c1-16-12-14-19(15-13-16)22-25-21-11-7-6-10-20(21)23(26-22)24-17(2)18-8-4-3-5-9-18/h3-15,17H,1-2H3,(H,24,25,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6618 kcal/mol

Physical Properties
Molecular Weight: 339.442 g/mol	logS: -7.49683	SlogP: 5.87382	Reactive groups: 0

Topological Properties
Globularity: 0.0456514	Sterimol/B1: 2.94205	Sterimol/B2: 3.14778	Sterimol/B3: 4.11263
Sterimol/B4: 10.2425	Sterimol/L: 16.873

Surface and Volume Properties
Accessible surface: 629.162	Positive charged surface: 346.065	Negative charged surface: 272.477	Volume: 351.375
Hydrophobic surface: 580.131	Hydrophilic surface: 49.031

Pharmacophoric Properties
Hydrogen bond donors: 1	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.