MMsINC Database Search


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MMsINC code: MMs03158374

Type: Neutral
Formula: C₂₄H₂₇N

SMILES:

N(Cc1ccccc1)(CC(C)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C24H27N/c1-21(24-15-9-4-10-16-24)19-25(20-23-13-7-3-8-14-23)18-17-22-11-5-2-6-12-22/h2-16,21H,17-20H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.407 kcal/mol

Physical Properties
Molecular Weight: 329.487 g/mol	logS: -5.11684	SlogP: 5.80137	Reactive groups: 0

Topological Properties
Globularity: 0.116923	Sterimol/B1: 2.22574	Sterimol/B2: 2.50531	Sterimol/B3: 5.69699
Sterimol/B4: 8.69808	Sterimol/L: 16.6319

Surface and Volume Properties
Accessible surface: 621.79	Positive charged surface: 364.232	Negative charged surface: 257.557	Volume: 364.25
Hydrophobic surface: 594.405	Hydrophilic surface: 27.385

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03158375
PUBCHEM-ZINC04695089