MMsINC Database Search


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

MMsINC code: MMs00060277

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1ccccc1CNC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C18H21NO2/c1-3-16(14-9-5-4-6-10-14)18(20)19-13-15-11-7-8-12-17(15)21-2/h4-12,16H,3,13H2,1-2H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4077 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.12775	SlogP: 3.7716	Reactive groups: 0

Topological Properties
Globularity: 0.109414	Sterimol/B1: 2.43167	Sterimol/B2: 2.91815	Sterimol/B3: 6.07345
Sterimol/B4: 6.43438	Sterimol/L: 16.1119

Surface and Volume Properties
Accessible surface: 558.811	Positive charged surface: 372.781	Negative charged surface: 186.03	Volume: 296.125
Hydrophobic surface: 497.326	Hydrophilic surface: 61.485

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: no related molecules available.