MMsINC Database Search


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

MMsINC code: MMs03417406

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

Oc1c2ncccc2c(cc1)\C=C\C1N(c2c(C=C1)cccc2)C

InChI:

InChI=1/C21H18N2O/c1-23-17(12-9-16-5-2-3-7-19(16)23)11-8-15-10-13-20(24)21-18(15)6-4-14-22-21/h2-14,17,24H,1H3/b11-8+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.647 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -4.44082	SlogP: 4.4854	Reactive groups: 0

Topological Properties
Globularity: 0.092398	Sterimol/B1: 2.38234	Sterimol/B2: 3.33004	Sterimol/B3: 5.13203
Sterimol/B4: 7.4441	Sterimol/L: 15.2093

Surface and Volume Properties
Accessible surface: 572.62	Positive charged surface: 366.731	Negative charged surface: 199.951	Volume: 318.125
Hydrophobic surface: 488.387	Hydrophilic surface: 84.233

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: no related molecules available.