MMsINC Database Search


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

MMsINC code: MMs01725524

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

O=C(C(CC(N(C)C)C)(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.552 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -3.90428	SlogP: 4.292	Reactive groups: 1

Topological Properties
Globularity: 0.421716	Sterimol/B1: 2.16381	Sterimol/B2: 2.56813	Sterimol/B3: 7.85018
Sterimol/B4: 9.25992	Sterimol/L: 13.2667

Surface and Volume Properties
Accessible surface: 550.66	Positive charged surface: 372.733	Negative charged surface: 177.927	Volume: 333.875
Hydrophobic surface: 505.977	Hydrophilic surface: 44.683

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.