MMsINC Database Search


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

MMsINC code: MMs01737812

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(=O)C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)c1ccccc1)C

InChI:

InChI=1/C21H20N2O3/c1-13(24)23-18(21(25)26-2)12-16-15-10-6-7-11-17(15)22-19(16)20(23)14-8-4-3-5-9-14/h3-11,18,20,22H,12H2,1-2H3/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.069 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.23514	SlogP: 3.29897	Reactive groups: 0

Topological Properties
Globularity: 0.113845	Sterimol/B1: 3.79125	Sterimol/B2: 4.0545	Sterimol/B3: 5.44139
Sterimol/B4: 7.64966	Sterimol/L: 14.508

Surface and Volume Properties
Accessible surface: 569.71	Positive charged surface: 371.062	Negative charged surface: 193.329	Volume: 327.5
Hydrophobic surface: 500.715	Hydrophilic surface: 68.995

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.