MMsINC Database Search


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MMsINC code: MMs00429544

Type: Tautomer
Formula: C₂₅H₂₈N₂

SMILES:

N(Cc1ccccc1)C1CCN(CC1c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H28N2/c1-4-10-21(11-5-1)18-26-25-16-17-27(19-22-12-6-2-7-13-22)20-24(25)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/t24-,25+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9829 kcal/mol

Physical Properties
Molecular Weight: 356.513 g/mol	logS: -4.84571	SlogP: 5.3673	Reactive groups: 0

Topological Properties
Globularity: 0.0862272	Sterimol/B1: 3.239	Sterimol/B2: 3.36208	Sterimol/B3: 4.11606
Sterimol/B4: 9.34529	Sterimol/L: 17.3278

Surface and Volume Properties
Accessible surface: 660.796	Positive charged surface: 420.063	Negative charged surface: 240.733	Volume: 382.625
Hydrophobic surface: 640.8	Hydrophilic surface: 19.996

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

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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Parent related molecule:

MMs00429543
ASINEX-ZINC05000487