MMsINC Database Search


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

MMsINC code: MMs02755286

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O=C(C)c1ccc(NC(=O)C(C)c2ccc(cc2)CC(C)C)cc1

InChI:

InChI=1/C21H25NO2/c1-14(2)13-17-5-7-18(8-6-17)15(3)21(24)22-20-11-9-19(10-12-20)16(4)23/h5-12,14-15H,13H2,1-4H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.744 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -5.94996	SlogP: 4.82987	Reactive groups: 0

Topological Properties
Globularity: 0.0647785	Sterimol/B1: 2.65594	Sterimol/B2: 3.52965	Sterimol/B3: 3.77733
Sterimol/B4: 8.04563	Sterimol/L: 17.9087

Surface and Volume Properties
Accessible surface: 624.259	Positive charged surface: 391.433	Negative charged surface: 232.825	Volume: 341.375
Hydrophobic surface: 492.144	Hydrophilic surface: 132.115

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.