MMsINC Database Search


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

MMsINC code: MMs01697047

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C(C(=O)NC1CC1)C)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C19H21NO2/c1-14(19(21)20-17-11-12-17)22-18-10-6-5-9-16(18)13-15-7-3-2-4-8-15/h2-10,14,17H,11-13H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.957 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.29035	SlogP: 3.32327	Reactive groups: 0

Topological Properties
Globularity: 0.101621	Sterimol/B1: 1.969	Sterimol/B2: 5.57351	Sterimol/B3: 5.65854
Sterimol/B4: 5.75973	Sterimol/L: 15.307

Surface and Volume Properties
Accessible surface: 558.372	Positive charged surface: 345.292	Negative charged surface: 213.08	Volume: 306.125
Hydrophobic surface: 458.635	Hydrophilic surface: 99.737

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.