MMsINC Database Search


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MMsINC code: MMs00918679

Type: Neutral
Formula: C₂₃H₂₁N₃

SMILES:

n1c(nc2c(cccc2)c1Nc1ccc(cc1C)C)-c1cc(ccc1)C

InChI:

InChI=1/C23H21N3/c1-15-7-6-8-18(14-15)22-25-21-10-5-4-9-19(21)23(26-22)24-20-12-11-16(2)13-17(20)3/h4-14H,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9531 kcal/mol

Physical Properties
Molecular Weight: 339.442 g/mol	logS: -7.85997	SlogP: 5.96566	Reactive groups: 0

Topological Properties
Globularity: 0.0261144	Sterimol/B1: 2.96048	Sterimol/B2: 3.08955	Sterimol/B3: 3.69009
Sterimol/B4: 9.5376	Sterimol/L: 14.9219

Surface and Volume Properties
Accessible surface: 614.126	Positive charged surface: 346.362	Negative charged surface: 256.862	Volume: 350.75
Hydrophobic surface: 580.015	Hydrophilic surface: 34.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.