MMsINC Database Search


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

MMsINC code: MMs02673624

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1ccc(cc1)C)NC(C)C

InChI:

InChI=1/C11H16N2O/c1-8(2)12-11(14)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5442 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.55653	SlogP: 2.52492	Reactive groups: 0

Topological Properties
Globularity: 0.0570001	Sterimol/B1: 3.01415	Sterimol/B2: 3.41124	Sterimol/B3: 3.5866
Sterimol/B4: 4.65718	Sterimol/L: 14.2733

Surface and Volume Properties
Accessible surface: 439.945	Positive charged surface: 291.757	Negative charged surface: 148.188	Volume: 204.875
Hydrophobic surface: 339.913	Hydrophilic surface: 100.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.