MMsINC Database Search


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MMsINC code: MMs01385349

Type: Neutral
Formula: C₂₀H₂₆N₄O₄

SMILES:

O=C1NC(=O)N(CCOC)C(N)=C1N(C(=O)C1CCCC1)Cc1ccccc1

InChI:

InChI=1/C20H26N4O4/c1-28-12-11-23-17(21)16(18(25)22-20(23)27)24(13-14-7-3-2-4-8-14)19(26)15-9-5-6-10-15/h2-4,7-8,15H,5-6,9-13,21H2,1H3,(H,22,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9749 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -3.73515	SlogP: 1.7978	Reactive groups: 0

Topological Properties
Globularity: 0.159478	Sterimol/B1: 3.80325	Sterimol/B2: 4.52301	Sterimol/B3: 4.64996
Sterimol/B4: 7.0765	Sterimol/L: 15.9737

Surface and Volume Properties
Accessible surface: 619.9	Positive charged surface: 450.65	Negative charged surface: 169.25	Volume: 367.875
Hydrophobic surface: 489.449	Hydrophilic surface: 130.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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.