MMsINC Database Search


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

MMsINC code: MMs00059221

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O=C1N2C(c3c(CC2)cccc3)CN(C1)C(=O)C1CCCCC1

InChI:

InChI=1/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9551 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.67883	SlogP: 2.63037	Reactive groups: 0

Topological Properties
Globularity: 0.170589	Sterimol/B1: 2.52648	Sterimol/B2: 3.76503	Sterimol/B3: 3.81526
Sterimol/B4: 8.87169	Sterimol/L: 12.8012

Surface and Volume Properties
Accessible surface: 525.211	Positive charged surface: 373.259	Negative charged surface: 151.952	Volume: 311.625
Hydrophobic surface: 452.229	Hydrophilic surface: 72.982

Pharmacophoric Properties
Hydrogen bond donors: 0	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.