MMsINC Database Search


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MMsINC code: MMs00693429

Type: Neutral
Formula: C₂₁H₁₆N₄O₄

SMILES:

O=C1N(C(=O)CC1)c1ccc(cc1)-c1[nH]c2c(n1)cc(N1C(=O)CCC1=O)cc2

InChI:

InChI=1/C21H16N4O4/c26-17-7-8-18(27)24(17)13-3-1-12(2-4-13)21-22-15-6-5-14(11-16(15)23-21)25-19(28)9-10-20(25)29/h1-6,11H,7-10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0969 kcal/mol

Physical Properties
Molecular Weight: 388.383 g/mol	logS: -5.28242	SlogP: 2.5367	Reactive groups: 0

Topological Properties
Globularity: 0.0246944	Sterimol/B1: 2.92685	Sterimol/B2: 3.84358	Sterimol/B3: 3.85486
Sterimol/B4: 5.83938	Sterimol/L: 20.1771

Surface and Volume Properties
Accessible surface: 633.413	Positive charged surface: 353.402	Negative charged surface: 280.012	Volume: 345.75
Hydrophobic surface: 443.005	Hydrophilic surface: 190.408

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.