MMsINC Database Search


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

MMsINC code: MMs02511360

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O1N=C(CC1(N)c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H18N2O3/c1-20-14-7-3-12(4-8-14)16-11-17(18,22-19-16)13-5-9-15(21-2)10-6-13/h3-10H,11,18H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7045 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.56408	SlogP: 2.9514	Reactive groups: 0

Topological Properties
Globularity: 0.0757612	Sterimol/B1: 2.74266	Sterimol/B2: 2.93804	Sterimol/B3: 4.9665
Sterimol/B4: 6.08348	Sterimol/L: 18.4689

Surface and Volume Properties
Accessible surface: 552.055	Positive charged surface: 366.813	Negative charged surface: 185.242	Volume: 290.625
Hydrophobic surface: 445.922	Hydrophilic surface: 106.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.