MMsINC Database Search


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MMsINC code: MMs01124828

Type: Neutral
Formula: C₂₁H₂₆N₄O₃

SMILES:

O1CCN(CC1)C(=O)CCN(C(=O)c1ncc(nc1)C)CCc1ccccc1

InChI:

InChI=1/C21H26N4O3/c1-17-15-23-19(16-22-17)21(27)25(9-7-18-5-3-2-4-6-18)10-8-20(26)24-11-13-28-14-12-24/h2-6,15-16H,7-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.463 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -1.4444	SlogP: 1.71879	Reactive groups: 0

Topological Properties
Globularity: 0.0731079	Sterimol/B1: 2.19528	Sterimol/B2: 3.02739	Sterimol/B3: 4.90451
Sterimol/B4: 9.89226	Sterimol/L: 17.0788

Surface and Volume Properties
Accessible surface: 664.283	Positive charged surface: 482.778	Negative charged surface: 181.505	Volume: 375.25
Hydrophobic surface: 581.985	Hydrophilic surface: 82.298

Pharmacophoric Properties
Hydrogen bond donors: 0	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.