MMsINC Database Search


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

MMsINC code: MMs03063873

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

[nH]1c2c(CCNC2c2ccccc2C)c2c1cccc2

InChI:

InChI=1/C18H18N2/c1-12-6-2-3-7-13(12)17-18-15(10-11-19-17)14-8-4-5-9-16(14)20-18/h2-9,17,19-20H,10-11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7066 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -3.99389	SlogP: 3.80689	Reactive groups: 0

Topological Properties
Globularity: 0.164681	Sterimol/B1: 2.31715	Sterimol/B2: 3.43071	Sterimol/B3: 6.0971
Sterimol/B4: 7.05385	Sterimol/L: 13.5195

Surface and Volume Properties
Accessible surface: 492.219	Positive charged surface: 310.772	Negative charged surface: 175.982	Volume: 270.5
Hydrophobic surface: 466.364	Hydrophilic surface: 25.855

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs03063874
PUBCHEM-ZINC03736382