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MMsINC code: MMs00999327

Type: Neutral
Formula: C₂₅H₂₈N₂O₂

SMILES:

OC(C#Cc1ccc(cc1)C(=O)N1CCN(CC1)C\C=C\c1ccccc1)(C)C

InChI:

InChI=1/C25H28N2O2/c1-25(2,29)15-14-22-10-12-23(13-11-22)24(28)27-19-17-26(18-20-27)16-6-9-21-7-4-3-5-8-21/h3-13,29H,16-20H2,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.204 kcal/mol

Physical Properties
Molecular Weight: 388.511 g/mol	logS: -5.09915	SlogP: 3.28021	Reactive groups: 0

Topological Properties
Globularity: 0.0351291	Sterimol/B1: 2.41348	Sterimol/B2: 4.98113	Sterimol/B3: 5.03862
Sterimol/B4: 7.67149	Sterimol/L: 20.9913

Surface and Volume Properties
Accessible surface: 748.285	Positive charged surface: 477.844	Negative charged surface: 270.442	Volume: 406.5
Hydrophobic surface: 615.47	Hydrophilic surface: 132.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00999328
CHEMDIV-ZINC06720168