MMsINC Database Search


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MMsINC code: MMs00367413

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(N1c2n(ncn2)C(CC1C)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C20H20N4O/c1-14-8-6-7-11-17(14)19(25)23-15(2)12-18(16-9-4-3-5-10-16)24-20(23)21-13-22-24/h3-11,13,15,18H,12H2,1-2H3/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.73 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.26277	SlogP: 3.71042	Reactive groups: 0

Topological Properties
Globularity: 0.117492	Sterimol/B1: 4.1104	Sterimol/B2: 4.1857	Sterimol/B3: 4.40475
Sterimol/B4: 6.61749	Sterimol/L: 15.9143

Surface and Volume Properties
Accessible surface: 567.514	Positive charged surface: 344.292	Negative charged surface: 223.221	Volume: 328.25
Hydrophobic surface: 462.2	Hydrophilic surface: 105.314

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