MMsINC Database Search


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MMsINC code: MMs01207665

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

o1c2c(nc1-c1cc(ccc1OCC(=O)N1CCOCC1)C)cc(cc2)C

InChI:

InChI=1/C21H22N2O4/c1-14-3-5-18(26-13-20(24)23-7-9-25-10-8-23)16(11-14)21-22-17-12-15(2)4-6-19(17)27-21/h3-6,11-12H,7-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.346 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -6.05683	SlogP: 3.34924	Reactive groups: 0

Topological Properties
Globularity: 0.0206166	Sterimol/B1: 2.18872	Sterimol/B2: 2.96292	Sterimol/B3: 3.10074
Sterimol/B4: 11.4996	Sterimol/L: 17.1815

Surface and Volume Properties
Accessible surface: 646.906	Positive charged surface: 452.9	Negative charged surface: 194.006	Volume: 354.5
Hydrophobic surface: 572.94	Hydrophilic surface: 73.966

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.