MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01179745

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

o1c2c(cc1C(=O)N(Cc1ncccc1)CCCc1ccccc1)cccc2

InChI:

InChI=1/C24H22N2O2/c27-24(23-17-20-12-4-5-14-22(20)28-23)26(18-21-13-6-7-15-25-21)16-8-11-19-9-2-1-3-10-19/h1-7,9-10,12-15,17H,8,11,16,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3061 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -5.71709	SlogP: 5.36937	Reactive groups: 0

Topological Properties
Globularity: 0.0937411	Sterimol/B1: 3.04285	Sterimol/B2: 3.32751	Sterimol/B3: 4.54457
Sterimol/B4: 10.7391	Sterimol/L: 15.8349

Surface and Volume Properties
Accessible surface: 643.686	Positive charged surface: 385.389	Negative charged surface: 253.142	Volume: 374.125
Hydrophobic surface: 602.676	Hydrophilic surface: 41.01

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.