MMsINC Database Search


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

MMsINC code: MMs02353310

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O1CCN(CC1)c1c2CCCCCc2nc2c1cccc2C

InChI:

InChI=1/C19H24N2O/c1-14-6-5-8-16-18(14)20-17-9-4-2-3-7-15(17)19(16)21-10-12-22-13-11-21/h5-6,8H,2-4,7,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.71 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -3.95681	SlogP: 3.64866	Reactive groups: 0

Topological Properties
Globularity: 0.136593	Sterimol/B1: 2.33021	Sterimol/B2: 3.50774	Sterimol/B3: 3.70467
Sterimol/B4: 9.59985	Sterimol/L: 11.9294

Surface and Volume Properties
Accessible surface: 526.295	Positive charged surface: 400.72	Negative charged surface: 121.929	Volume: 302.375
Hydrophobic surface: 492.158	Hydrophilic surface: 34.137

Pharmacophoric Properties
Hydrogen bond donors: 0	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.