MMsINC Database Search


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

MMsINC code: MMs01632666

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(cc(c1)C)C)Cc1ccc(cc1)C

InChI:

InChI=1/C21H24N2O2/c1-14-4-6-17(7-5-14)12-23-13-18(11-20(23)24)21(25)22-19-9-15(2)8-16(3)10-19/h4-10,18H,11-13H2,1-3H3,(H,22,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2466 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.63045	SlogP: 3.86546	Reactive groups: 0

Topological Properties
Globularity: 0.0510913	Sterimol/B1: 2.43555	Sterimol/B2: 3.30521	Sterimol/B3: 4.13608
Sterimol/B4: 7.52568	Sterimol/L: 18.1207

Surface and Volume Properties
Accessible surface: 639.593	Positive charged surface: 412.705	Negative charged surface: 226.888	Volume: 347.375
Hydrophobic surface: 559.188	Hydrophilic surface: 80.405

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.