MMsINC Database Search


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

MMsINC code: MMs03399372

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(CCCCCC)c1cc(NC(=O)c2ccccc2C)ccc1

InChI:

InChI=1/C20H25NO2/c1-3-4-5-8-14-23-18-12-9-11-17(15-18)21-20(22)19-13-7-6-10-16(19)2/h6-7,9-13,15H,3-5,8,14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7319 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -5.95381	SlogP: 5.20642	Reactive groups: 0

Topological Properties
Globularity: 0.0154868	Sterimol/B1: 2.64129	Sterimol/B2: 3.56452	Sterimol/B3: 3.58325
Sterimol/B4: 7.56553	Sterimol/L: 21.1712

Surface and Volume Properties
Accessible surface: 637.51	Positive charged surface: 424.921	Negative charged surface: 212.59	Volume: 332.375
Hydrophobic surface: 580.797	Hydrophilic surface: 56.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.