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MMsINC code: MMs01164130

Type: Tautomer
Formula: C₂₃H₂₆N₂

SMILES:

n1(cccc1CN(Cc1ccccc1)CC=C)Cc1ccccc1C

InChI:

InChI=1/C23H26N2/c1-3-15-24(17-21-11-5-4-6-12-21)19-23-14-9-16-25(23)18-22-13-8-7-10-20(22)2/h3-14,16H,1,15,17-19H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3401 kcal/mol

Physical Properties
Molecular Weight: 330.475 g/mol	logS: -4.25243	SlogP: 5.83222	Reactive groups: 0

Topological Properties
Globularity: 0.169653	Sterimol/B1: 2.42223	Sterimol/B2: 5.0858	Sterimol/B3: 6.06799
Sterimol/B4: 6.15709	Sterimol/L: 15.5941

Surface and Volume Properties
Accessible surface: 594.511	Positive charged surface: 344.767	Negative charged surface: 249.744	Volume: 363.875
Hydrophobic surface: 514.402	Hydrophilic surface: 80.109

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs01164129
COMGENEX-ZINC04872548