MMsINC Database Search


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

MMsINC code: MMs01159750

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O1CC(=O)N(c2c1cc(cc2)C)Cc1cc(ccc1)C(=O)NC(CC)C

InChI:

InChI=1/C21H24N2O3/c1-4-15(3)22-21(25)17-7-5-6-16(11-17)12-23-18-9-8-14(2)10-19(18)26-13-20(23)24/h5-11,15H,4,12-13H2,1-3H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0784 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.92434	SlogP: 3.71532	Reactive groups: 0

Topological Properties
Globularity: 0.125061	Sterimol/B1: 2.27559	Sterimol/B2: 5.17394	Sterimol/B3: 6.10502
Sterimol/B4: 6.82656	Sterimol/L: 14.9984

Surface and Volume Properties
Accessible surface: 629.061	Positive charged surface: 408.295	Negative charged surface: 220.765	Volume: 351.625
Hydrophobic surface: 507.154	Hydrophilic surface: 121.907

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