MMsINC Database Search


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MMsINC code: MMs00213625

Type: Neutral
Formula: C₂₁H₂₂N₄O₄

SMILES:

O(C(=O)c1cc(NC(=O)Cn2c3c(nc2CC(=O)NC)cccc3)ccc1)CC

InChI:

InChI=1/C21H22N4O4/c1-3-29-21(28)14-7-6-8-15(11-14)23-20(27)13-25-17-10-5-4-9-16(17)24-18(25)12-19(26)22-2/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7469 kcal/mol

Physical Properties
Molecular Weight: 394.431 g/mol	logS: -4.44338	SlogP: 2.40657	Reactive groups: 0

Topological Properties
Globularity: 0.0709469	Sterimol/B1: 3.47211	Sterimol/B2: 4.4387	Sterimol/B3: 5.06557
Sterimol/B4: 6.96562	Sterimol/L: 19.6314

Surface and Volume Properties
Accessible surface: 684.61	Positive charged surface: 469.954	Negative charged surface: 214.655	Volume: 372.125
Hydrophobic surface: 530.826	Hydrophilic surface: 153.784

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.