MMsINC Database Search


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MMsINC code: MMs00986256

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1c2c(OCC1CNC(=O)COC1=CC(=O)N(c3c1cccc3)C)cccc2

InChI:

InChI=1/C21H20N2O5/c1-23-16-7-3-2-6-15(16)19(10-21(23)25)27-13-20(24)22-11-14-12-26-17-8-4-5-9-18(17)28-14/h2-10,14H,11-13H2,1H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.552 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.41212	SlogP: 1.9767	Reactive groups: 0

Topological Properties
Globularity: 0.0196653	Sterimol/B1: 2.58745	Sterimol/B2: 2.69344	Sterimol/B3: 3.57006
Sterimol/B4: 7.35196	Sterimol/L: 20.0477

Surface and Volume Properties
Accessible surface: 654.683	Positive charged surface: 430.435	Negative charged surface: 224.248	Volume: 351.125
Hydrophobic surface: 545.215	Hydrophilic surface: 109.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.