MMsINC Database Search


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MMsINC code: MMs01020491

Type: Neutral
Formula: C₂₁H₂₄N₄O₄

SMILES:

O(C)c1ccccc1NC(=O)CCc1c(c2c(nc1C)N(C)C(=O)N(C)C2=O)C

InChI:

InChI=1/C21H24N4O4/c1-12-14(10-11-17(26)23-15-8-6-7-9-16(15)29-5)13(2)22-19-18(12)20(27)25(4)21(28)24(19)3/h6-9H,10-11H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8192 kcal/mol

Physical Properties
Molecular Weight: 396.447 g/mol	logS: -3.53011	SlogP: 2.92011	Reactive groups: 0

Topological Properties
Globularity: 0.0654682	Sterimol/B1: 2.06994	Sterimol/B2: 3.63293	Sterimol/B3: 4.55957
Sterimol/B4: 6.94656	Sterimol/L: 18.7671

Surface and Volume Properties
Accessible surface: 666.22	Positive charged surface: 489.179	Negative charged surface: 177.042	Volume: 372.25
Hydrophobic surface: 549.924	Hydrophilic surface: 116.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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.