MMsINC Database Search


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

MMsINC code: MMs00063852

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccccc1CC)c1ccc(cc1)CC

InChI:

InChI=1/C21H24N2O2/c1-3-15-9-11-18(12-10-15)23-14-17(13-20(23)24)21(25)22-19-8-6-5-7-16(19)4-2/h5-12,17H,3-4,13-14H2,1-2H3,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0234 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.92948	SlogP: 3.80294	Reactive groups: 0

Topological Properties
Globularity: 0.0274817	Sterimol/B1: 2.37842	Sterimol/B2: 3.85577	Sterimol/B3: 4.73753
Sterimol/B4: 5.19798	Sterimol/L: 19.3247

Surface and Volume Properties
Accessible surface: 621.129	Positive charged surface: 391.333	Negative charged surface: 229.796	Volume: 342.5
Hydrophobic surface: 517.578	Hydrophilic surface: 103.551

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.