MMsINC Database Search


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MMsINC code: MMs01453596

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CN1CCN(CC1)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3107 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -3.56845	SlogP: 2.2177	Reactive groups: 0

Topological Properties
Globularity: 0.0673847	Sterimol/B1: 2.47287	Sterimol/B2: 3.45734	Sterimol/B3: 3.4765
Sterimol/B4: 8.05844	Sterimol/L: 16.5735

Surface and Volume Properties
Accessible surface: 597.722	Positive charged surface: 389.498	Negative charged surface: 208.225	Volume: 332
Hydrophobic surface: 496.838	Hydrophilic surface: 100.884

Pharmacophoric Properties
Hydrogen bond donors: 0	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.