MMsINC Database Search


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

MMsINC code: MMs02337753

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(C(CNC(C)C)C)C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO2/c1-15(2)21-14-16(3)23-20(22)19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15-16,19,21H,14H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9929 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.21911	SlogP: 3.7482	Reactive groups: 0

Topological Properties
Globularity: 0.197054	Sterimol/B1: 4.44755	Sterimol/B2: 4.68542	Sterimol/B3: 4.89804
Sterimol/B4: 6.80801	Sterimol/L: 15.18

Surface and Volume Properties
Accessible surface: 613.161	Positive charged surface: 390.944	Negative charged surface: 222.217	Volume: 333.875
Hydrophobic surface: 522.727	Hydrophilic surface: 90.434

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02337754
NCID-ZINC01710542