MMsINC Database Search


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

MMsINC code: MMs01838075

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(cc1)CCCC)C(=O)NCC

InChI:

InChI=1/C14H20N2O2/c1-3-5-6-11-7-9-12(10-8-11)16-14(18)13(17)15-4-2/h7-10H,3-6H2,1-2H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6262 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -4.10633	SlogP: 2.10377	Reactive groups: 0

Topological Properties
Globularity: 0.0338264	Sterimol/B1: 2.42651	Sterimol/B2: 2.5045	Sterimol/B3: 4.34912
Sterimol/B4: 5.91356	Sterimol/L: 18.5551

Surface and Volume Properties
Accessible surface: 531.604	Positive charged surface: 367.9	Negative charged surface: 163.704	Volume: 257.625
Hydrophobic surface: 389.404	Hydrophilic surface: 142.2

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.