MMsINC Database Search


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

MMsINC code: MMs03038395

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O=Cc1c2c([nH]c1-c1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C18H17NO/c1-12(2)13-7-9-14(10-8-13)18-16(11-20)15-5-3-4-6-17(15)19-18/h3-12,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8356 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -5.58043	SlogP: 4.7708	Reactive groups: 1

Topological Properties
Globularity: 0.041376	Sterimol/B1: 2.1376	Sterimol/B2: 3.50092	Sterimol/B3: 4.44028
Sterimol/B4: 5.5767	Sterimol/L: 15.8724

Surface and Volume Properties
Accessible surface: 508.576	Positive charged surface: 297.178	Negative charged surface: 205.506	Volume: 272.625
Hydrophobic surface: 394.393	Hydrophilic surface: 114.183

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.