MMsINC Database Search


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MMsINC code: MMs01956493

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(c1cncnc1-c1ccc(OCC(C)=C)cc1O)c1ccccc1OC

InChI:

InChI=1/C21H20N2O4/c1-14(2)12-26-15-8-9-16(17(24)10-15)21-20(11-22-13-23-21)27-19-7-5-4-6-18(19)25-3/h4-11,13,24H,1,12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.582 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.71762	SlogP: 4.605	Reactive groups: 0

Topological Properties
Globularity: 0.101751	Sterimol/B1: 2.45639	Sterimol/B2: 4.57282	Sterimol/B3: 5.08391
Sterimol/B4: 8.5212	Sterimol/L: 16.7949

Surface and Volume Properties
Accessible surface: 645.028	Positive charged surface: 435.24	Negative charged surface: 206.628	Volume: 350.75
Hydrophobic surface: 496.704	Hydrophilic surface: 148.324

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