MMsINC Database Search


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MMsINC code: MMs00665395

Type: Neutral
Formula: C₂₂H₂₀N₄O₄

SMILES:

o1nc(nc1CN(C(C)C)C(=O)CN1C(=O)c2c(cccc2)C1=O)-c1ccccc1

InChI:

InChI=1/C22H20N4O4/c1-14(2)25(12-18-23-20(24-30-18)15-8-4-3-5-9-15)19(27)13-26-21(28)16-10-6-7-11-17(16)22(26)29/h3-11,14H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.296 kcal/mol

Physical Properties
Molecular Weight: 404.426 g/mol	logS: -6.22248	SlogP: 3.0362	Reactive groups: 0

Topological Properties
Globularity: 0.0709456	Sterimol/B1: 2.28197	Sterimol/B2: 3.6122	Sterimol/B3: 5.10316
Sterimol/B4: 10.0017	Sterimol/L: 16.8671

Surface and Volume Properties
Accessible surface: 674.522	Positive charged surface: 371.296	Negative charged surface: 303.226	Volume: 373.75
Hydrophobic surface: 492.083	Hydrophilic surface: 182.439

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.