MMsINC Database Search


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

MMsINC code: MMs02864190

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O(C(CCC#N)c1ccc(cc1)C)C(C)C

InChI:

InChI=1/C14H19NO/c1-11(2)16-14(5-4-10-15)13-8-6-12(3)7-9-13/h6-9,11,14H,4-5H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3663 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.09048	SlogP: 3.8604	Reactive groups: 0

Topological Properties
Globularity: 0.142469	Sterimol/B1: 3.38728	Sterimol/B2: 4.04177	Sterimol/B3: 4.27712
Sterimol/B4: 6.58499	Sterimol/L: 13.0334

Surface and Volume Properties
Accessible surface: 483.815	Positive charged surface: 302.146	Negative charged surface: 181.669	Volume: 241.5
Hydrophobic surface: 360.395	Hydrophilic surface: 123.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.