MMsINC Database Search


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

MMsINC code: MMs02379980

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C1NCCN(CCc2ccccc2)C1c1ccccc1

InChI:

InChI=1/C18H20N2O/c21-18-17(16-9-5-2-6-10-16)20(14-12-19-18)13-11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6307 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.40711	SlogP: 2.49767	Reactive groups: 0

Topological Properties
Globularity: 0.132998	Sterimol/B1: 3.54463	Sterimol/B2: 4.10929	Sterimol/B3: 5.43078
Sterimol/B4: 6.39916	Sterimol/L: 13.7367

Surface and Volume Properties
Accessible surface: 532.819	Positive charged surface: 340.171	Negative charged surface: 192.648	Volume: 290.5
Hydrophobic surface: 467.53	Hydrophilic surface: 65.289

Pharmacophoric Properties
Hydrogen bond donors: 1	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.