MMsINC Database Search


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MMsINC code: MMs00975538

Type: Neutral
Formula: C₂₆H₂₃N₃

SMILES:

n1n(c2c(cnc3c2cc(cc3)CC)c1-c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C26H23N3/c1-4-19-9-14-24-22(15-19)26-23(16-27-24)25(20-10-5-17(2)6-11-20)28-29(26)21-12-7-18(3)8-13-21/h5-16H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.027 kcal/mol

Physical Properties
Molecular Weight: 377.491 g/mol	logS: -8.30617	SlogP: 6.41991	Reactive groups: 0

Topological Properties
Globularity: 0.034947	Sterimol/B1: 2.22981	Sterimol/B2: 3.91362	Sterimol/B3: 4.56541
Sterimol/B4: 8.22755	Sterimol/L: 17.7339

Surface and Volume Properties
Accessible surface: 652.505	Positive charged surface: 385.661	Negative charged surface: 257.896	Volume: 389.125
Hydrophobic surface: 596.59	Hydrophilic surface: 55.915

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.