MMsINC Database Search


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

MMsINC code: MMs00137437

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

N1c2c(ccc(c2)C)C(Nc2ccc(cc2)C)CC1C

InChI:

InChI=1/C18H22N2/c1-12-4-7-15(8-5-12)20-18-11-14(3)19-17-10-13(2)6-9-16(17)18/h4-10,14,18-20H,11H2,1-3H3/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1174 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -4.37136	SlogP: 4.75624	Reactive groups: 0

Topological Properties
Globularity: 0.0844747	Sterimol/B1: 2.96115	Sterimol/B2: 4.50091	Sterimol/B3: 5.68893
Sterimol/B4: 6.06009	Sterimol/L: 14.1424

Surface and Volume Properties
Accessible surface: 531.314	Positive charged surface: 350.26	Negative charged surface: 181.054	Volume: 287.625
Hydrophobic surface: 477.896	Hydrophilic surface: 53.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.