MMsINC Database Search


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

MMsINC code: MMs00786139

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O(CCn1c2cc(C)c(cc2nc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H20N2O/c1-15-12-19-20(13-16(15)2)23(14-22-19)10-11-24-21-9-5-7-17-6-3-4-8-18(17)21/h3-9,12-14H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5468 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -6.36903	SlogP: 5.15174	Reactive groups: 0

Topological Properties
Globularity: 0.0932032	Sterimol/B1: 3.42381	Sterimol/B2: 4.53397	Sterimol/B3: 4.58311
Sterimol/B4: 6.44571	Sterimol/L: 17.8484

Surface and Volume Properties
Accessible surface: 599.795	Positive charged surface: 360.536	Negative charged surface: 227.049	Volume: 324
Hydrophobic surface: 568.637	Hydrophilic surface: 31.158

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.