MMsINC Database Search


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MMsINC code: MMs01159685

Type: Neutral
Formula: C₂₁H₃₂N₄O₄

SMILES:

O(C(=O)CNC(=O)Nc1cc(C(=O)N(CC)CC)c(N2CCCCC2)cc1)CC

InChI:

InChI=1/C21H32N4O4/c1-4-24(5-2)20(27)17-14-16(23-21(28)22-15-19(26)29-6-3)10-11-18(17)25-12-8-7-9-13-25/h10-11,14H,4-9,12-13,15H2,1-3H3,(H2,22,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.182 kcal/mol

Physical Properties
Molecular Weight: 404.511 g/mol	logS: -3.53969	SlogP: 2.8435	Reactive groups: 1

Topological Properties
Globularity: 0.0673306	Sterimol/B1: 2.41756	Sterimol/B2: 2.94423	Sterimol/B3: 6.0523
Sterimol/B4: 9.31893	Sterimol/L: 21.2334

Surface and Volume Properties
Accessible surface: 719.205	Positive charged surface: 537.686	Negative charged surface: 181.519	Volume: 402.125
Hydrophobic surface: 517.681	Hydrophilic surface: 201.524

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.