MMsINC Database Search


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MMsINC code: MMs01923014

Type: Tautomer
Formula: C₂₀H₂₆N₄O₄

SMILES:

O1CCN(CC1)CCCN\C(\C)=C\1/C(=O)N(c2ccc(cc2)C)C(=O)NC/1=O

InChI:

InChI=1/C20H26N4O4/c1-14-4-6-16(7-5-14)24-19(26)17(18(25)22-20(24)27)15(2)21-8-3-9-23-10-12-28-13-11-23/h4-7,21H,3,8-13H2,1-2H3,(H,22,25,27)/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7321 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -3.46598	SlogP: 1.16372	Reactive groups: 0

Topological Properties
Globularity: 0.0252061	Sterimol/B1: 2.90277	Sterimol/B2: 3.09027	Sterimol/B3: 3.8275
Sterimol/B4: 5.61713	Sterimol/L: 21.9083

Surface and Volume Properties
Accessible surface: 677.387	Positive charged surface: 485.4	Negative charged surface: 191.988	Volume: 366.875
Hydrophobic surface: 531.146	Hydrophilic surface: 146.241

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01923013
IBS-ZINC05111430