MMsINC Database Search


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

MMsINC code: MMs02662691

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NCC(C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H19NO/c1-13(2)12-18-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0736 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.68814	SlogP: 3.7394	Reactive groups: 0

Topological Properties
Globularity: 0.0160806	Sterimol/B1: 2.35717	Sterimol/B2: 3.73096	Sterimol/B3: 4.14339
Sterimol/B4: 4.61123	Sterimol/L: 17.5403

Surface and Volume Properties
Accessible surface: 514.132	Positive charged surface: 296.46	Negative charged surface: 205.436	Volume: 268.75
Hydrophobic surface: 432.472	Hydrophilic surface: 81.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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.