MMsINC Database Search


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

MMsINC code: MMs01799968

Type: Neutral
Formula: C₂₀H₃₂N₂O

SMILES:

OCC(NCc1ccccc1)C#CCN(CC(C)C)CC(C)C

InChI:

InChI=1/C20H32N2O/c1-17(2)14-22(15-18(3)4)12-8-11-20(16-23)21-13-19-9-6-5-7-10-19/h5-7,9-10,17-18,20-21,23H,12-16H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1101 kcal/mol

Physical Properties
Molecular Weight: 316.489 g/mol	logS: -3.21047	SlogP: 3.02091	Reactive groups: 0

Topological Properties
Globularity: 0.0646572	Sterimol/B1: 2.94338	Sterimol/B2: 3.31237	Sterimol/B3: 3.9518
Sterimol/B4: 7.18339	Sterimol/L: 18.6665

Surface and Volume Properties
Accessible surface: 632.649	Positive charged surface: 444.82	Negative charged surface: 187.829	Volume: 358.125
Hydrophobic surface: 485.36	Hydrophilic surface: 147.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01799969
IBS-ZINC02199444