MMsINC Database Search


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

MMsINC code: MMs00473181

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O1CCCC1CNC(=O)C1NCc2c(C1)cccc2

InChI:

InChI=1/C15H20N2O2/c18-15(17-10-13-6-3-7-19-13)14-8-11-4-1-2-5-12(11)9-16-14/h1-2,4-5,13-14,16H,3,6-10H2,(H,17,18)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.931 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.17684	SlogP: 1.26247	Reactive groups: 0

Topological Properties
Globularity: 0.0338035	Sterimol/B1: 2.48422	Sterimol/B2: 2.98151	Sterimol/B3: 3.16548
Sterimol/B4: 6.36452	Sterimol/L: 16.4752

Surface and Volume Properties
Accessible surface: 518.87	Positive charged surface: 372.687	Negative charged surface: 146.183	Volume: 263.125
Hydrophobic surface: 436.282	Hydrophilic surface: 82.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.