MMsINC Database Search


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

MMsINC code: MMs00702055

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NCCCc1ccccc1

InChI:

InChI=1/C20H23NO3/c1-23-18-12-10-17(15-19(18)24-2)11-13-20(22)21-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3,(H,21,22)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.532 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.16873	SlogP: 3.46597	Reactive groups: 0

Topological Properties
Globularity: 0.0216125	Sterimol/B1: 1.969	Sterimol/B2: 3.61616	Sterimol/B3: 3.62195
Sterimol/B4: 7.57337	Sterimol/L: 20.3064

Surface and Volume Properties
Accessible surface: 651.422	Positive charged surface: 445.744	Negative charged surface: 205.678	Volume: 336.375
Hydrophobic surface: 581.534	Hydrophilic surface: 69.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.