MMsINC Database Search


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

MMsINC code: MMs00596311

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CC1

InChI:

InChI=1/C21H20N2O2/c1-2-25-16-11-7-14(8-12-16)20-13-18(21(24)22-15-9-10-15)17-5-3-4-6-19(17)23-20/h3-8,11-13,15H,2,9-10H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1132 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.4447	SlogP: 4.1927	Reactive groups: 0

Topological Properties
Globularity: 0.0146121	Sterimol/B1: 2.67301	Sterimol/B2: 3.0527	Sterimol/B3: 5.91258
Sterimol/B4: 7.60044	Sterimol/L: 16.6087

Surface and Volume Properties
Accessible surface: 625.531	Positive charged surface: 372.907	Negative charged surface: 241.245	Volume: 333
Hydrophobic surface: 497.781	Hydrophilic surface: 127.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.