MMsINC Database Search


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

MMsINC code: MMs03620336

Type: Neutral
Formula: C₂₄H₁₉NO₃

SMILES:

O(C(=O)COc1cc2CCCc2cc1)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C24H19NO3/c25-15-17-4-6-19(7-5-17)20-8-11-22(12-9-20)28-24(26)16-27-23-13-10-18-2-1-3-21(18)14-23/h4-14H,1-3,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.339 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -7.71409	SlogP: 4.69832	Reactive groups: 0

Topological Properties
Globularity: 0.0233679	Sterimol/B1: 2.53661	Sterimol/B2: 3.9179	Sterimol/B3: 4.38175
Sterimol/B4: 4.40754	Sterimol/L: 23.8786

Surface and Volume Properties
Accessible surface: 676.532	Positive charged surface: 376.616	Negative charged surface: 289.836	Volume: 363.5
Hydrophobic surface: 553.365	Hydrophilic surface: 123.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.