MMsINC Database Search


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

MMsINC code: MMs00968939

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C21H24N2O2/c1-16-7-9-17(10-8-16)11-12-22-20(24)15-23-14-19(13-21(23)25)18-5-3-2-4-6-18/h2-10,19H,11-15H2,1H3,(H,22,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0071 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.86767	SlogP: 2.66979	Reactive groups: 0

Topological Properties
Globularity: 0.0450815	Sterimol/B1: 3.3556	Sterimol/B2: 3.38071	Sterimol/B3: 4.22086
Sterimol/B4: 6.86973	Sterimol/L: 20.0316

Surface and Volume Properties
Accessible surface: 647.714	Positive charged surface: 408.546	Negative charged surface: 239.169	Volume: 344.5
Hydrophobic surface: 562.184	Hydrophilic surface: 85.53

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.