MMsINC Database Search


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MMsINC code: MMs01397165

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ccccc1)c1ncnc2c1cccc2

InChI:

InChI=1/C20H20N4O2/c25-19(14-26-20-17-8-4-5-9-18(17)21-15-22-20)24-12-10-23(11-13-24)16-6-2-1-3-7-16/h1-9,15H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.505 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.43323	SlogP: 2.3574	Reactive groups: 0

Topological Properties
Globularity: 0.0379001	Sterimol/B1: 2.25319	Sterimol/B2: 4.67371	Sterimol/B3: 4.76706
Sterimol/B4: 5.10109	Sterimol/L: 19.6754

Surface and Volume Properties
Accessible surface: 613.221	Positive charged surface: 404.351	Negative charged surface: 203.329	Volume: 334
Hydrophobic surface: 495.742	Hydrophilic surface: 117.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.