MMsINC Database Search


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MMsINC code: MMs03460266

Type: Neutral
Formula: C₂₂H₂₄N₄O₄

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NC(=O)CN(C)C)ccc2NC(=O)CN(C)C

InChI:

InChI=1/C22H24N4O4/c1-25(2)11-17(27)23-15-9-10-16(24-18(28)12-26(3)4)20-19(15)21(29)13-7-5-6-8-14(13)22(20)30/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.862 kcal/mol

Physical Properties
Molecular Weight: 408.458 g/mol	logS: -4.08496	SlogP: 1.4622	Reactive groups: 0

Topological Properties
Globularity: 0.0205353	Sterimol/B1: 2.19053	Sterimol/B2: 3.489	Sterimol/B3: 3.51976
Sterimol/B4: 10.9458	Sterimol/L: 17.7486

Surface and Volume Properties
Accessible surface: 687.402	Positive charged surface: 516.637	Negative charged surface: 170.765	Volume: 385
Hydrophobic surface: 562.071	Hydrophilic surface: 125.331

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.