MMsINC Database Search


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MMsINC code: MMs00475227

Type: Neutral
Formula: C₂₀H₂₀N₄O₄

SMILES:

o1nc(nc1CNC(=O)CCN1C(=O)C2C(CC=CC2)C1=O)-c1ccccc1

InChI:

InChI=1/C20H20N4O4/c25-16(10-11-24-19(26)14-8-4-5-9-15(14)20(24)27)21-12-17-22-18(23-28-17)13-6-2-1-3-7-13/h1-7,14-15H,8-12H2,(H,21,25)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.448 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -3.74597	SlogP: 1.9605	Reactive groups: 0

Topological Properties
Globularity: 0.0535374	Sterimol/B1: 3.21242	Sterimol/B2: 3.58014	Sterimol/B3: 4.4757
Sterimol/B4: 7.0118	Sterimol/L: 19.3084

Surface and Volume Properties
Accessible surface: 659.232	Positive charged surface: 392.778	Negative charged surface: 266.453	Volume: 346.875
Hydrophobic surface: 455.457	Hydrophilic surface: 203.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.