MMsINC Database Search


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MMsINC code: MMs01162985

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

O(CCN(C(=O)c1ncc(nc1)C)CCC(=O)NCCc1ccccc1)C

InChI:

InChI=1/C20H26N4O3/c1-16-14-23-18(15-22-16)20(26)24(12-13-27-2)11-9-19(25)21-10-8-17-6-4-3-5-7-17/h3-7,14-15H,8-13H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.798 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -1.40155	SlogP: 1.62259	Reactive groups: 0

Topological Properties
Globularity: 0.0364559	Sterimol/B1: 2.23152	Sterimol/B2: 2.87852	Sterimol/B3: 4.227
Sterimol/B4: 8.71203	Sterimol/L: 21.5522

Surface and Volume Properties
Accessible surface: 700.277	Positive charged surface: 519.909	Negative charged surface: 180.368	Volume: 368.625
Hydrophobic surface: 601.844	Hydrophilic surface: 98.433

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.