MMsINC Database Search


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

MMsINC code: MMs02177902

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(N1c2c(CC1c1ccccc1)cccc2)C

InChI:

InChI=1/C16H15NO/c1-12(18)17-15-10-6-5-9-14(15)11-16(17)13-7-3-2-4-8-13/h2-10,16H,11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6527 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.44011	SlogP: 3.43237	Reactive groups: 0

Topological Properties
Globularity: 0.187694	Sterimol/B1: 2.54685	Sterimol/B2: 3.14932	Sterimol/B3: 4.96422
Sterimol/B4: 6.7413	Sterimol/L: 12.8489

Surface and Volume Properties
Accessible surface: 446.646	Positive charged surface: 258.626	Negative charged surface: 188.02	Volume: 245
Hydrophobic surface: 415.371	Hydrophilic surface: 31.275

Pharmacophoric Properties
Hydrogen bond donors: 0	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.