MMsINC Database Search


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

MMsINC code: MMs02249193

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C(C(N)C)c1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C17H15NO/c1-11(18)17(19)16-10-12-6-2-3-7-13(12)14-8-4-5-9-15(14)16/h2-11H,18H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3733 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -5.46412	SlogP: 3.5229	Reactive groups: 0

Topological Properties
Globularity: 0.0393707	Sterimol/B1: 2.14913	Sterimol/B2: 3.90067	Sterimol/B3: 4.55662
Sterimol/B4: 7.22749	Sterimol/L: 12.7273

Surface and Volume Properties
Accessible surface: 461.698	Positive charged surface: 249.595	Negative charged surface: 191.072	Volume: 252.5
Hydrophobic surface: 362.66	Hydrophilic surface: 99.038

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

MMs02249194
NCID-ZINC01594854