MMsINC Database Search


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MMsINC code: MMs01605040

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)CNC(=O)Cc1ccccc1)C

InChI:

InChI=1/C20H20N4O3/c1-24(13-17-22-16-10-6-5-9-15(16)20(27)23-17)19(26)12-21-18(25)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,25)(H,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5739 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.25997	SlogP: 1.27727	Reactive groups: 0

Topological Properties
Globularity: 0.0504528	Sterimol/B1: 1.969	Sterimol/B2: 2.56638	Sterimol/B3: 5.46469
Sterimol/B4: 7.90914	Sterimol/L: 18.6691

Surface and Volume Properties
Accessible surface: 648.067	Positive charged surface: 417.838	Negative charged surface: 230.229	Volume: 345.625
Hydrophobic surface: 492.124	Hydrophilic surface: 155.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.