MMsINC Database Search


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

MMsINC code: MMs03496279

Type: Neutral
Formula: C₁₁H₁₈N₂

SMILES:

N(NC(Cc1ccccc1)C)(C)C

InChI:

InChI=1/C11H18N2/c1-10(12-13(2)3)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.443 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -1.10536	SlogP: 1.68377	Reactive groups: 0

Topological Properties
Globularity: 0.164129	Sterimol/B1: 2.4156	Sterimol/B2: 3.27264	Sterimol/B3: 3.62631
Sterimol/B4: 6.49521	Sterimol/L: 11.3197

Surface and Volume Properties
Accessible surface: 407.273	Positive charged surface: 304.502	Negative charged surface: 102.771	Volume: 205.625
Hydrophobic surface: 382.112	Hydrophilic surface: 25.161

Pharmacophoric Properties
Hydrogen bond donors: 1	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.