MMsINC Database Search


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

MMsINC code: MMs01231445

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(C(=O)C1N(C(=O)CC)C(c2[nH]c3c(c2C1)cccc3)C)C

InChI:

InChI=1/C17H20N2O3/c1-4-15(20)19-10(2)16-12(9-14(19)17(21)22-3)11-7-5-6-8-13(11)18-16/h5-8,10,14,18H,4,9H2,1-3H3/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.391 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -2.99622	SlogP: 2.66067	Reactive groups: 0

Topological Properties
Globularity: 0.0611556	Sterimol/B1: 2.41046	Sterimol/B2: 3.82861	Sterimol/B3: 4.52699
Sterimol/B4: 5.87428	Sterimol/L: 14.879

Surface and Volume Properties
Accessible surface: 511.023	Positive charged surface: 343.806	Negative charged surface: 161.771	Volume: 285.125
Hydrophobic surface: 406.894	Hydrophilic surface: 104.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.