MMsINC Database Search


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

MMsINC code: MMs00724511

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

OC(CCCC)(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H30N2O/c1-6-7-16-21(24,17-8-12-19(13-9-17)22(2)3)18-10-14-20(15-11-18)23(4)5/h8-15,24H,6-7,16H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.696 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -4.33804	SlogP: 4.5562	Reactive groups: 0

Topological Properties
Globularity: 0.146646	Sterimol/B1: 2.40211	Sterimol/B2: 3.75574	Sterimol/B3: 4.24193
Sterimol/B4: 10.8009	Sterimol/L: 15.1767

Surface and Volume Properties
Accessible surface: 625.683	Positive charged surface: 493.166	Negative charged surface: 132.517	Volume: 357.25
Hydrophobic surface: 578.775	Hydrophilic surface: 46.908

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.