MMsINC Database Search


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

MMsINC code: MMs02898741

Type: Neutral
Formula: C₁₆H₂₅NO

SMILES:

O=C(NC(CCCC(C)C)C)c1ccccc1C

InChI:

InChI=1/C16H25NO/c1-12(2)8-7-10-14(4)17-16(18)15-11-6-5-9-13(15)3/h5-6,9,11-12,14H,7-8,10H2,1-4H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3935 kcal/mol

Physical Properties
Molecular Weight: 247.382 g/mol	logS: -4.922	SlogP: 3.93962	Reactive groups: 0

Topological Properties
Globularity: 0.117608	Sterimol/B1: 2.42905	Sterimol/B2: 5.00256	Sterimol/B3: 5.24345
Sterimol/B4: 5.25748	Sterimol/L: 14.879

Surface and Volume Properties
Accessible surface: 535.452	Positive charged surface: 363.64	Negative charged surface: 171.812	Volume: 282.5
Hydrophobic surface: 453.998	Hydrophilic surface: 81.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.