MMsINC Database Search


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

MMsINC code: MMs00598118

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(N(Cc1ccccc1)CC)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO/c1-3-18(13-15-7-5-4-6-8-15)17(19)16-11-9-14(2)10-12-16/h4-12H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0224 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.99405	SlogP: 3.92372	Reactive groups: 0

Topological Properties
Globularity: 0.0913517	Sterimol/B1: 2.08005	Sterimol/B2: 3.55644	Sterimol/B3: 3.9414
Sterimol/B4: 7.40629	Sterimol/L: 14.597

Surface and Volume Properties
Accessible surface: 501.158	Positive charged surface: 300.946	Negative charged surface: 200.212	Volume: 269.5
Hydrophobic surface: 450.948	Hydrophilic surface: 50.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.