MMsINC Database Search


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

MMsINC code: MMs00871841

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(CC#C)c1cc2c(n(Cc3ccccc3)c(C)c2C(=O)C)cc1

InChI:

InChI=1/C21H19NO2/c1-4-12-24-18-10-11-20-19(13-18)21(16(3)23)15(2)22(20)14-17-8-6-5-7-9-17/h1,5-11,13H,12,14H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7573 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -4.93138	SlogP: 4.47903	Reactive groups: 0

Topological Properties
Globularity: 0.116624	Sterimol/B1: 2.78914	Sterimol/B2: 3.95719	Sterimol/B3: 4.87763
Sterimol/B4: 7.83692	Sterimol/L: 16.8594

Surface and Volume Properties
Accessible surface: 591.682	Positive charged surface: 299.716	Negative charged surface: 287.499	Volume: 327.75
Hydrophobic surface: 505.184	Hydrophilic surface: 86.498

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.