MMsINC Database Search


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

MMsINC code: MMs02381786

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

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

InChI:

InChI=1/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.478 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.69449	SlogP: 4.1594	Reactive groups: 0

Topological Properties
Globularity: 0.0918018	Sterimol/B1: 2.40899	Sterimol/B2: 3.19886	Sterimol/B3: 3.98229
Sterimol/B4: 7.50232	Sterimol/L: 14.4513

Surface and Volume Properties
Accessible surface: 493.616	Positive charged surface: 293.534	Negative charged surface: 200.082	Volume: 275.625
Hydrophobic surface: 449.589	Hydrophilic surface: 44.027

Pharmacophoric Properties
Hydrogen bond donors: 0	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.