MMsINC Database Search


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

MMsINC code: MMs03354101

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

Oc1cc(ccc1)\C=C\c1nc2c(cc(cc2)C)cc1

InChI:

InChI=1/C18H15NO/c1-13-5-10-18-15(11-13)7-9-16(19-18)8-6-14-3-2-4-17(20)12-14/h2-12,20H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6497 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -4.48559	SlogP: 4.41922	Reactive groups: 0

Topological Properties
Globularity: 0.00326948	Sterimol/B1: 2.21711	Sterimol/B2: 2.51398	Sterimol/B3: 3.51936
Sterimol/B4: 5.18704	Sterimol/L: 17.1732

Surface and Volume Properties
Accessible surface: 526.407	Positive charged surface: 288.246	Negative charged surface: 232.85	Volume: 268.125
Hydrophobic surface: 454.554	Hydrophilic surface: 71.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.