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MMsINC code: MMs01949141

Type: Neutral
Formula: C₂₀H₂₆N₄O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N1CCC2(NCCc3[nH]cnc23)CC1

InChI:

InChI=1/C20H26N4O4/c1-26-15-10-13(11-16(27-2)17(15)28-3)19(25)24-8-5-20(6-9-24)18-14(4-7-23-20)21-12-22-18/h10-12,23H,4-9H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.079 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -2.75731	SlogP: 2.02417	Reactive groups: 0

Topological Properties
Globularity: 0.106296	Sterimol/B1: 2.1555	Sterimol/B2: 3.34772	Sterimol/B3: 5.05813
Sterimol/B4: 9.3856	Sterimol/L: 16.619

Surface and Volume Properties
Accessible surface: 640.114	Positive charged surface: 546.554	Negative charged surface: 93.5601	Volume: 364
Hydrophobic surface: 533.901	Hydrophilic surface: 106.213

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs01949142
IBS-ZINC05452382