MMsINC Database Search


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

MMsINC code: MMs00505983

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CCN(CC1)c1ccc(cc1C)C

InChI:

InChI=1/C21H26N2O3/c1-15-5-7-18(16(2)13-15)22-9-11-23(12-10-22)21(24)17-6-8-19(25-3)20(14-17)26-4/h5-8,13-14H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.304 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.03076	SlogP: 3.28304	Reactive groups: 0

Topological Properties
Globularity: 0.112204	Sterimol/B1: 2.57188	Sterimol/B2: 3.05529	Sterimol/B3: 6.55959
Sterimol/B4: 6.61998	Sterimol/L: 18.4761

Surface and Volume Properties
Accessible surface: 636.237	Positive charged surface: 467.071	Negative charged surface: 169.166	Volume: 357.375
Hydrophobic surface: 576.623	Hydrophilic surface: 59.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.