MMsINC Database Search


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

MMsINC code: MMs00871183

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c(n(c1)CCCC)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H24N2O2/c1-3-4-13-24-15-20(18-7-5-6-8-21(18)24)19-14-22(26)25(23(19)27)17-11-9-16(2)10-12-17/h5-12,15,19H,3-4,13-14H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3484 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.30501	SlogP: 5.06332	Reactive groups: 0

Topological Properties
Globularity: 0.0753695	Sterimol/B1: 2.40711	Sterimol/B2: 3.88179	Sterimol/B3: 4.17242
Sterimol/B4: 10.0786	Sterimol/L: 17.1758

Surface and Volume Properties
Accessible surface: 657.268	Positive charged surface: 394.714	Negative charged surface: 257.972	Volume: 364
Hydrophobic surface: 562.08	Hydrophilic surface: 95.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.