MMsINC Database Search


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MMsINC code: MMs01160603

Type: Neutral
Formula: C₂₁H₂₆N₄O₄

SMILES:

O(C(=O)CNC(=O)Nc1cc(C(=O)NCc2ccccc2)c(N(C)C)cc1)CC

InChI:

InChI=1/C21H26N4O4/c1-4-29-19(26)14-23-21(28)24-16-10-11-18(25(2)3)17(12-16)20(27)22-13-15-8-6-5-7-9-15/h5-12H,4,13-14H2,1-3H3,(H,22,27)(H2,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.047 kcal/mol

Physical Properties
Molecular Weight: 398.463 g/mol	logS: -4.00501	SlogP: 2.6336	Reactive groups: 1

Topological Properties
Globularity: 0.0514145	Sterimol/B1: 3.35448	Sterimol/B2: 4.20753	Sterimol/B3: 5.39307
Sterimol/B4: 8.34956	Sterimol/L: 19.3052

Surface and Volume Properties
Accessible surface: 743.89	Positive charged surface: 529.912	Negative charged surface: 213.978	Volume: 387.5
Hydrophobic surface: 572.414	Hydrophilic surface: 171.476

Pharmacophoric Properties
Hydrogen bond donors: 3	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.