MMsINC Database Search


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

MMsINC code: MMs00530926

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O(CCCC)c1ccc(cc1)C(CC#N)(C#N)C

InChI:

InChI=1/C15H18N2O/c1-3-4-11-18-14-7-5-13(6-8-14)15(2,12-17)9-10-16/h5-8H,3-4,9,11H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9269 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -3.22748	SlogP: 3.56047	Reactive groups: 0

Topological Properties
Globularity: 0.0376579	Sterimol/B1: 3.42259	Sterimol/B2: 3.64977	Sterimol/B3: 4.31402
Sterimol/B4: 4.6615	Sterimol/L: 17.138

Surface and Volume Properties
Accessible surface: 507.524	Positive charged surface: 304.895	Negative charged surface: 202.629	Volume: 259.625
Hydrophobic surface: 337.256	Hydrophilic surface: 170.268

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