MMsINC Database Search


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

MMsINC code: MMs02676980

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NC(C)c1ccccc1)C(C)C

InChI:

InChI=1/C12H17NO/c1-9(2)12(14)13-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3585 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.26912	SlogP: 2.6153	Reactive groups: 0

Topological Properties
Globularity: 0.114184	Sterimol/B1: 3.07319	Sterimol/B2: 3.71092	Sterimol/B3: 4.10582
Sterimol/B4: 4.17108	Sterimol/L: 13.1652

Surface and Volume Properties
Accessible surface: 435.193	Positive charged surface: 273.98	Negative charged surface: 161.213	Volume: 211
Hydrophobic surface: 347.675	Hydrophilic surface: 87.518

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.