MMsINC Database Search


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

MMsINC code: MMs02214760

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(N)C(CC)(C)c1ccccc1

InChI:

InChI=1/C11H15NO/c1-3-11(2,10(12)13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H2,12,13)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8401 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.61723	SlogP: 1.8396	Reactive groups: 0

Topological Properties
Globularity: 0.268165	Sterimol/B1: 3.0649	Sterimol/B2: 3.6786	Sterimol/B3: 4.41066
Sterimol/B4: 4.82118	Sterimol/L: 11.0038

Surface and Volume Properties
Accessible surface: 382.376	Positive charged surface: 229.944	Negative charged surface: 152.432	Volume: 189.125
Hydrophobic surface: 265.042	Hydrophilic surface: 117.334

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.