MMsINC Database Search


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

MMsINC code: MMs01232313

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NC(C)c1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C17H19NO/c1-12-9-10-13(2)16(11-12)17(19)18-14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5986 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.57396	SlogP: 3.88994	Reactive groups: 0

Topological Properties
Globularity: 0.0777613	Sterimol/B1: 1.9941	Sterimol/B2: 3.5024	Sterimol/B3: 3.71958
Sterimol/B4: 7.71769	Sterimol/L: 14.072

Surface and Volume Properties
Accessible surface: 517.151	Positive charged surface: 306.067	Negative charged surface: 211.084	Volume: 269.75
Hydrophobic surface: 475.887	Hydrophilic surface: 41.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.