MMsINC Database Search


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

MMsINC code: MMs01230502

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(C(N(C(=O)c1ccccc1)C)C)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-13(16(19)14-9-5-3-6-10-14)18(2)17(20)15-11-7-4-8-12-15/h3-13,16,19H,1-2H3/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7546 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.31759	SlogP: 2.9762	Reactive groups: 0

Topological Properties
Globularity: 0.0892572	Sterimol/B1: 2.4138	Sterimol/B2: 2.80043	Sterimol/B3: 5.05008
Sterimol/B4: 5.26642	Sterimol/L: 16.402

Surface and Volume Properties
Accessible surface: 503.205	Positive charged surface: 289.546	Negative charged surface: 213.658	Volume: 276.25
Hydrophobic surface: 428.747	Hydrophilic surface: 74.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.